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NIH-ZINC04313003

 MMsINC code: MMs02534141
Type: Neutral
Formula: C22H20ClN5O3S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nnc(n2Cc2occc2)-c2ncccc2)cc1C
InChI:   InChI=1/C22H20ClN5O3S/c1-14-10-18(19(30-2)11-16(14)23)25-20(29)13-32-22-27-26-21(17-7-3-4-8-24-17)28(22)12-15-6-5-9-31-15/h3-11H,12-13H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.953 g/mol  logS: -7.35789  SlogP: 4.94902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573645  Sterimol/B1: 2.48855  Sterimol/B2: 2.52542  Sterimol/B3: 6.53284
  Sterimol/B4: 7.79265  Sterimol/L: 21.4505 
 
 Surface and Volume Properties
  Accessible surface: 738.336  Positive charged surface: 423.404  Negative charged surface: 314.932  Volume: 416
  Hydrophobic surface: 608.483  Hydrophilic surface: 129.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.