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ENAMINE-ZINC06589805

 MMsINC code: MMs01680907
Type: Neutral
Formula: C17H16ClN3O3S
SMILES:   Clc1ccc(cc1)-c1sc2c(N=CN(CC(=O)NCCOC)C2=O)c1
InChI:   InChI=1/C17H16ClN3O3S/c1-24-7-6-19-15(22)9-21-10-20-13-8-14(25-16(13)17(21)23)11-2-4-12(18)5-3-11/h2-5,8,10H,6-7,9H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.852 g/mol  logS: -5.23309  SlogP: 2.9467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253247  Sterimol/B1: 3.29255  Sterimol/B2: 3.60775  Sterimol/B3: 3.8464
  Sterimol/B4: 4.28221  Sterimol/L: 22.2937 
 
 Surface and Volume Properties
  Accessible surface: 629.215  Positive charged surface: 365.554  Negative charged surface: 263.661  Volume: 327.375
  Hydrophobic surface: 504.4  Hydrophilic surface: 124.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.