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ENAMINE-ZINC03278320

MMsINC code: MMs01346515

Type: Neutral
Formula: C17H13ClN2OS
SMILES:   Clc1ccc(cc1)CNC(=O)\C=C\c1sc2c(n1)cccc2
InChI:   InChI=1/C17H13ClN2OS/c18-13-7-5-12(6-8-13)11-19-16(21)9-10-17-20-14-3-1-2-4-15(14)22-17/h1-10H,11H2,(H,19,21)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.823 g/mol  logS: -5.05595  SlogP: 4.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286752  Sterimol/B1: 3.61787  Sterimol/B2: 3.61861  Sterimol/B3: 4.46463
  Sterimol/B4: 4.49049  Sterimol/L: 19.8148 
 
 Surface and Volume Properties
  Accessible surface: 589.494  Positive charged surface: 272.779  Negative charged surface: 316.716  Volume: 299.5
  Hydrophobic surface: 500.296  Hydrophilic surface: 89.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.