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PUBCHEM-ZINC02607950

 MMsINC code: MMs02906198
Type: Neutral
Formula: C21H21ClN4O2S2
SMILES:   Clc1ccccc1CSc1nc2n(n1)C(C(C(OCCC)=O)C(N2)=C)c1sccc1
InChI:   InChI=1/C21H21ClN4O2S2/c1-3-10-28-19(27)17-13(2)23-20-24-21(30-12-14-7-4-5-8-15(14)22)25-26(20)18(17)16-9-6-11-29-16/h4-9,11,17-18H,2-3,10,12H2,1H3,(H,23,24,25)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=63.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.01 g/mol  logS: -7.37974  SlogP: 5.7452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0724757  Sterimol/B1: 2.04516  Sterimol/B2: 3.80003  Sterimol/B3: 5.17725
  Sterimol/B4: 12.5589  Sterimol/L: 18.4413 
 
 Surface and Volume Properties
  Accessible surface: 743.552  Positive charged surface: 405.566  Negative charged surface: 337.986  Volume: 410.5
  Hydrophobic surface: 573.681  Hydrophilic surface: 169.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.