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CHEMBRIDGE-ZINC01111733

 MMsINC code: MMs00662017
Type: Neutral
Formula: C19H21N3OS2
SMILES:   s1c2CC(CCc2c2c1nc(SCc1ccc(OC)cc1)nc2N)C
InChI:   InChI=1/C19H21N3OS2/c1-11-3-8-14-15(9-11)25-18-16(14)17(20)21-19(22-18)24-10-12-4-6-13(23-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,20,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -7.63026  SlogP: 4.96554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02844  Sterimol/B1: 3.26456  Sterimol/B2: 4.07009  Sterimol/B3: 4.16745
  Sterimol/B4: 4.74006  Sterimol/L: 21.5926 
 
 Surface and Volume Properties
  Accessible surface: 627.805  Positive charged surface: 411.718  Negative charged surface: 211.511  Volume: 344.75
  Hydrophobic surface: 468.724  Hydrophilic surface: 159.081
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.