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IBS-ZINC02288767

 MMsINC code: MMs01824460
Type: Neutral
Formula: C18H13ClN4O2S
SMILES:   Clc1ccc(SCC=2N=C(NC(=O)C=2)Nc2oc3c(n2)cccc3)cc1
InChI:   InChI=1/C18H13ClN4O2S/c19-11-5-7-13(8-6-11)26-10-12-9-16(24)22-17(20-12)23-18-21-14-3-1-2-4-15(14)25-18/h1-9H,10H2,(H2,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.847 g/mol  logS: -7.41226  SlogP: 4.0551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553902  Sterimol/B1: 2.59567  Sterimol/B2: 3.46446  Sterimol/B3: 4.14681
  Sterimol/B4: 11.1747  Sterimol/L: 16.4402 
 
 Surface and Volume Properties
  Accessible surface: 616.739  Positive charged surface: 302.841  Negative charged surface: 313.899  Volume: 327.875
  Hydrophobic surface: 426.636  Hydrophilic surface: 190.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.