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CHEMDIV-ZINC06806316

 MMsINC code: MMs01033638
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1cccc(NC(=O)c2cc3sc(nc3cc2)N2CCOCC2)c1C
InChI:   InChI=1/C19H18ClN3O2S/c1-12-14(20)3-2-4-15(12)21-18(24)13-5-6-16-17(11-13)26-19(22-16)23-7-9-25-10-8-23/h2-6,11H,7-10H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -5.75537  SlogP: 4.34702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118631  Sterimol/B1: 1.99815  Sterimol/B2: 2.77833  Sterimol/B3: 3.07377
  Sterimol/B4: 6.59897  Sterimol/L: 19.7694 
 
 Surface and Volume Properties
  Accessible surface: 626.029  Positive charged surface: 367.937  Negative charged surface: 258.092  Volume: 344.5
  Hydrophobic surface: 547.842  Hydrophilic surface: 78.187
 
 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.