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ASINEX-ZINC00037924

 MMsINC code: MMs00062036
Type: Neutral
Formula: C17H18N2O3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1ccncc1)C
InChI:   InChI=1/C17H18N2O3S/c1-10-3-4-12-13(9-10)23-16(14(12)17(21)22-2)19-15(20)11-5-7-18-8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -4.0475  SlogP: 3.30674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244598  Sterimol/B1: 2.76304  Sterimol/B2: 3.12681  Sterimol/B3: 3.4146
  Sterimol/B4: 7.76123  Sterimol/L: 16.6972 
 
 Surface and Volume Properties
  Accessible surface: 567.17  Positive charged surface: 401.154  Negative charged surface: 166.017  Volume: 305.75
  Hydrophobic surface: 466.878  Hydrophilic surface: 100.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.