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CHEMDIV-ZINC06806366

 MMsINC code: MMs01033701
Type: Neutral
Formula: C17H16ClN3OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1sc(nc1C)-n1cccc1
InChI:   InChI=1/C17H16ClN3OS/c1-12-15(23-17(20-12)21-10-2-3-11-21)16(22)19-9-8-13-4-6-14(18)7-5-13/h2-7,10-11H,8-9H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.854 g/mol  logS: -4.19344  SlogP: 3.86809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319125  Sterimol/B1: 2.01133  Sterimol/B2: 3.61473  Sterimol/B3: 3.62206
  Sterimol/B4: 8.05722  Sterimol/L: 20.7076 
 
 Surface and Volume Properties
  Accessible surface: 601.997  Positive charged surface: 300.772  Negative charged surface: 301.226  Volume: 317.625
  Hydrophobic surface: 508.207  Hydrophilic surface: 93.79
 
 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.