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ASINEX-ZINC00623700

 MMsINC code: MMs00142048
Type: Neutral
Formula: C21H26N2O5S2
SMILES:   S(=O)(=O)(NC(CC)C)c1cc2c(-c3c(cc(S(=O)(=O)NC(CC)C)cc3)C2=O)c
c1
InChI:   InChI=1/C21H26N2O5S2/c1-5-13(3)22-29(25,26)15-7-9-17-18-10-8-16(30(27,28)23-14(4)6-2)12-20(18)21(24)19(17)11-15/h7-14,22-23H,5-6H2,1-4H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.58 g/mol  logS: -5.62691  SlogP: 3.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721833  Sterimol/B1: 2.84823  Sterimol/B2: 3.68856  Sterimol/B3: 5.50773
  Sterimol/B4: 6.27721  Sterimol/L: 19.4807 
 
 Surface and Volume Properties
  Accessible surface: 680.638  Positive charged surface: 376.192  Negative charged surface: 295.632  Volume: 403.125
  Hydrophobic surface: 415.125  Hydrophilic surface: 265.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.