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PUBCHEM-ZINC02883799

 MMsINC code: MMs02953357
Type: Neutral
Formula: C22H21ClN4O2S2
SMILES:   Clc1cnc(SC)nc1C(=O)Nc1sc2c(CCC2)c1C(=O)NCCc1ccccc1
InChI:   InChI=1/C22H21ClN4O2S2/c1-30-22-25-12-15(23)18(26-22)20(29)27-21-17(14-8-5-9-16(14)31-21)19(28)24-11-10-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,24,28)(H,27,29)

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Potential Energy
Epot(MMFF94)=107.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.021 g/mol  logS: -7.28218  SlogP: 4.62681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379868  Sterimol/B1: 2.46332  Sterimol/B2: 3.08484  Sterimol/B3: 3.74443
  Sterimol/B4: 13.5164  Sterimol/L: 17.2125 
 
 Surface and Volume Properties
  Accessible surface: 765.962  Positive charged surface: 449.751  Negative charged surface: 316.211  Volume: 417.875
  Hydrophobic surface: 631.84  Hydrophilic surface: 134.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.