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CHEMBRIDGE-ZINC02857634

 MMsINC code: MMs00727807
Type: Neutral
Formula: C19H23N3O2S2
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=S)NC(C)c1ccncc1)C
InChI:   InChI=1/C19H23N3O2S2/c1-11-4-5-14-15(10-11)26-17(16(14)18(23)24-3)22-19(25)21-12(2)13-6-8-20-9-7-13/h6-9,11-12H,4-5,10H2,1-3H3,(H2,21,22,25)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -5.43257  SlogP: 4.19754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465562  Sterimol/B1: 2.34176  Sterimol/B2: 3.5852  Sterimol/B3: 3.93698
  Sterimol/B4: 8.74911  Sterimol/L: 18.38 
 
 Surface and Volume Properties
  Accessible surface: 656.39  Positive charged surface: 461.767  Negative charged surface: 194.623  Volume: 362
  Hydrophobic surface: 500.812  Hydrophilic surface: 155.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.