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IBS-ZINC02195285

 MMsINC code: MMs01798652
Type: Neutral
Formula: C23H23N3OS2
SMILES:   s1cccc1C(=O)NC(CCSC)c1nc2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C23H23N3OS2/c1-28-15-13-19(25-23(27)21-12-7-14-29-21)22-24-18-10-5-6-11-20(18)26(22)16-17-8-3-2-4-9-17/h2-12,14,19H,13,15-16H2,1H3,(H,25,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=64.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -6.21266  SlogP: 5.7322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110153  Sterimol/B1: 2.28424  Sterimol/B2: 2.70089  Sterimol/B3: 5.39839
  Sterimol/B4: 10.2462  Sterimol/L: 15.8328 
 
 Surface and Volume Properties
  Accessible surface: 685.669  Positive charged surface: 350.427  Negative charged surface: 335.242  Volume: 404.625
  Hydrophobic surface: 598.008  Hydrophilic surface: 87.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.