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ASINEX-ZINC00908070

 MMsINC code: MMs00215795
Type: Neutral
Formula: C19H16ClN5O3S
SMILES:   Clc1cc(NC(=O)CSc2nc3[nH]c4c(cc(OC)cc4)c3nn2)c(OC)cc1
InChI:   InChI=1/C19H16ClN5O3S/c1-27-11-4-5-13-12(8-11)17-18(22-13)23-19(25-24-17)29-9-16(26)21-14-7-10(20)3-6-15(14)28-2/h3-8H,9H2,1-2H3,(H,21,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.888 g/mol  logS: -7.60506  SlogP: 3.9075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857175  Sterimol/B1: 2.43644  Sterimol/B2: 3.42857  Sterimol/B3: 3.57392
  Sterimol/B4: 7.30636  Sterimol/L: 21.7521 
 
 Surface and Volume Properties
  Accessible surface: 691.889  Positive charged surface: 405.986  Negative charged surface: 279.244  Volume: 365.125
  Hydrophobic surface: 509.358  Hydrophilic surface: 182.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.