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CHEMBRIDGE-ZINC01068215

 MMsINC code: MMs00657514
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCCc1ccccc1)nc2N
InChI:   InChI=1/C20H23N3OS2/c1-3-20(2)11-14-15(12-24-20)26-18-16(14)17(21)22-19(23-18)25-10-9-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H2,21,22,23)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=71.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -7.3465  SlogP: 5.11604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038883  Sterimol/B1: 2.75495  Sterimol/B2: 3.49376  Sterimol/B3: 3.80819
  Sterimol/B4: 7.417  Sterimol/L: 18.3774 
 
 Surface and Volume Properties
  Accessible surface: 655.737  Positive charged surface: 392.978  Negative charged surface: 256.861  Volume: 362.125
  Hydrophobic surface: 468.476  Hydrophilic surface: 187.261
 
 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.