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CHEMDIV-ZINC06802631

MMsINC code: MMs01029711

Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1ccc(cc1)CCNC(=O)CCCN1c2cccnc2SCC1=O
InChI:   InChI=1/C19H20ClN3O2S/c20-15-7-5-14(6-8-15)9-11-21-17(24)4-2-12-23-16-3-1-10-22-19(16)26-13-18(23)25/h1,3,5-8,10H,2,4,9,11-13H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -4.52426  SlogP: 3.31277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429621  Sterimol/B1: 2.44355  Sterimol/B2: 3.44148  Sterimol/B3: 4.06577
  Sterimol/B4: 7.52212  Sterimol/L: 20.619 
 
 Surface and Volume Properties
  Accessible surface: 652.921  Positive charged surface: 377.061  Negative charged surface: 275.859  Volume: 356
  Hydrophobic surface: 505.89  Hydrophilic surface: 147.031
 
 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.