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PUBCHEM-ZINC02924156

 MMsINC code: MMs02960409
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3ncnc(N4CCCCC4C)c3c2C)ccc1
InChI:   InChI=1/C20H21ClN4OS/c1-12-6-3-4-9-25(12)18-16-13(2)17(27-20(16)23-11-22-18)19(26)24-15-8-5-7-14(21)10-15/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,24,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=117.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -6.89037  SlogP: 5.28422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730335  Sterimol/B1: 3.94332  Sterimol/B2: 4.55021  Sterimol/B3: 4.68772
  Sterimol/B4: 6.7905  Sterimol/L: 16.9879 
 
 Surface and Volume Properties
  Accessible surface: 623.399  Positive charged surface: 355.663  Negative charged surface: 266.033  Volume: 365
  Hydrophobic surface: 510.169  Hydrophilic surface: 113.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.