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CHEMBRIDGE-ZINC02879086

 MMsINC code: MMs00732823
Type: Neutral
Formula: C16H17ClN4O3S
SMILES:   Clc1cc(NC(=O)CSc2nc(N)c(cn2)C(OCC)=O)ccc1C
InChI:   InChI=1/C16H17ClN4O3S/c1-3-24-15(23)11-7-19-16(21-14(11)18)25-8-13(22)20-10-5-4-9(2)12(17)6-10/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=54.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.856 g/mol  logS: -5.54315  SlogP: 2.92812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00995535  Sterimol/B1: 2.0403  Sterimol/B2: 2.50214  Sterimol/B3: 3.44787
  Sterimol/B4: 8.01883  Sterimol/L: 20.9003 
 
 Surface and Volume Properties
  Accessible surface: 652.806  Positive charged surface: 400.153  Negative charged surface: 252.653  Volume: 331.375
  Hydrophobic surface: 425.52  Hydrophilic surface: 227.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.