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ASINEX-ZINC00841617

 MMsINC code: MMs00188113
Type: Neutral
Formula: C30H30N2O4S2
SMILES:   S(=O)(=O)(N1c2c(cccc2)C(N(S(=O)(=O)c2ccc(cc2)C)c2ccccc2)CC1C
)c1ccc(cc1)C
InChI:   InChI=1/C30H30N2O4S2/c1-22-13-17-26(18-14-22)37(33,34)31-24(3)21-30(28-11-7-8-12-29(28)31)32(25-9-5-4-6-10-25)38(35,36)27-19-15-23(2)16-20-27/h4-20,24,30H,21H2,1-3H3/t24-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.712 g/mol  logS: -8.25328  SlogP: 6.32304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119083  Sterimol/B1: 3.86164  Sterimol/B2: 3.90852  Sterimol/B3: 5.53078
  Sterimol/B4: 8.36182  Sterimol/L: 18.8385 
 
 Surface and Volume Properties
  Accessible surface: 770.984  Positive charged surface: 400.418  Negative charged surface: 370.566  Volume: 500.5
  Hydrophobic surface: 665.063  Hydrophilic surface: 105.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.