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CHEMDIV-ZINC06748113

 MMsINC code: MMs01010434
Type: Neutral
Formula: C17H17ClN4O2S2
SMILES:   Clc1cnc(SC(C)C)nc1C(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C17H17ClN4O2S2/c1-4-24-10-5-6-12-13(7-10)26-17(20-12)22-15(23)14-11(18)8-19-16(21-14)25-9(2)3/h5-9H,4H2,1-3H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.934 g/mol  logS: -7.08694  SlogP: 4.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891146  Sterimol/B1: 2.89615  Sterimol/B2: 3.2652  Sterimol/B3: 3.42026
  Sterimol/B4: 6.45109  Sterimol/L: 22.3933 
 
 Surface and Volume Properties
  Accessible surface: 666.769  Positive charged surface: 387.766  Negative charged surface: 279.003  Volume: 354.625
  Hydrophobic surface: 472.037  Hydrophilic surface: 194.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.