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ASINEX-ZINC00850079

 MMsINC code: MMs00191998
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(CC(C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H26N4O4S/c1-14(2)13-32-23-24-20-19(21(29)25-22(30)26(20)3)27(23)11-16(28)12-31-18-10-6-8-15-7-4-5-9-17(15)18/h4-10,14,16,28H,11-13H2,1-3H3,(H,25,29,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.66827  SlogP: 3.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971902  Sterimol/B1: 2.56449  Sterimol/B2: 3.68216  Sterimol/B3: 6.34443
  Sterimol/B4: 11.3418  Sterimol/L: 18.2575 
 
 Surface and Volume Properties
  Accessible surface: 748.651  Positive charged surface: 488.774  Negative charged surface: 250.203  Volume: 420.5
  Hydrophobic surface: 528.886  Hydrophilic surface: 219.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.