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CHEMBRIDGE-ZINC02054763

MMsINC code: MMs00701019

Type: Neutral
Formula: C17H16N2O2S
SMILES:   S(CCOc1cc(ccc1)C)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C17H16N2O2S/c1-12-5-4-6-13(11-12)21-9-10-22-17-18-15-8-3-2-7-14(15)16(20)19-17/h2-8,11H,9-10H2,1H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.55793  SlogP: 3.53812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531597  Sterimol/B1: 2.3797  Sterimol/B2: 2.51244  Sterimol/B3: 3.04256
  Sterimol/B4: 6.53656  Sterimol/L: 18.0279 
 
 Surface and Volume Properties
  Accessible surface: 579.101  Positive charged surface: 335.292  Negative charged surface: 243.809  Volume: 293.375
  Hydrophobic surface: 453.348  Hydrophilic surface: 125.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.