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ASINEX-ZINC00915812

 MMsINC code: MMs00218336
Type: Neutral
Formula: C21H17ClN4O3S2
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)C(=O)CSc1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C21H17ClN4O3S2/c1-2-29-20(28)13-10-24-21(25-19(13)23)30-11-18(27)26-14-5-3-4-6-16(14)31-17-8-7-12(22)9-15(17)26/h3-10H,2,11H2,1H3,(H2,23,24,25)

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Potential Energy
Epot(MMFF94)=169.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.977 g/mol  logS: -7.7046  SlogP: 4.8105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238968  Sterimol/B1: 2.84704  Sterimol/B2: 3.89507  Sterimol/B3: 4.0641
  Sterimol/B4: 7.87335  Sterimol/L: 19.8742 
 
 Surface and Volume Properties
  Accessible surface: 692.404  Positive charged surface: 378.024  Negative charged surface: 314.379  Volume: 392.5
  Hydrophobic surface: 447.453  Hydrophilic surface: 244.951
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.