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CHEMBRIDGE-ZINC02447874

 MMsINC code: MMs00709264
Type: Neutral
Formula: C20H17N3O3S2
SMILES:   s1c2c(nc1NC(=O)C(N1C(=O)c3c(cccc3)C1=O)CCSC)cccc2
InChI:   InChI=1/C20H17N3O3S2/c1-27-11-10-15(23-18(25)12-6-2-3-7-13(12)19(23)26)17(24)22-20-21-14-8-4-5-9-16(14)28-20/h2-9,15H,10-11H2,1H3,(H,21,22,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -6.41166  SlogP: 3.6527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524684  Sterimol/B1: 2.31955  Sterimol/B2: 3.16032  Sterimol/B3: 4.94446
  Sterimol/B4: 10.4222  Sterimol/L: 17.5367 
 
 Surface and Volume Properties
  Accessible surface: 661.622  Positive charged surface: 342.214  Negative charged surface: 319.408  Volume: 363.125
  Hydrophobic surface: 495.085  Hydrophilic surface: 166.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.