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ASINEX-ZINC00872576

 MMsINC code: MMs00202438
Type: Neutral
Formula: C16H17ClN4O3S
SMILES:   Clc1cccc(NC(=O)CSc2nc(N)c(cn2)C(OCC)=O)c1C
InChI:   InChI=1/C16H17ClN4O3S/c1-3-24-15(23)10-7-19-16(21-14(10)18)25-8-13(22)20-12-6-4-5-11(17)9(12)2/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=58.3224 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: 0.0136659  Sterimol/B1: 2.09765  Sterimol/B2: 2.48075  Sterimol/B3: 3.46832
  Sterimol/B4: 8.09489  Sterimol/L: 19.8804 
 
 Surface and Volume Properties
  Accessible surface: 644.101  Positive charged surface: 390.215  Negative charged surface: 253.886  Volume: 329.75
  Hydrophobic surface: 423.671  Hydrophilic surface: 220.43
 
 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.