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IBS-ZINC02426816

 MMsINC code: MMs01860404
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)Nc2ccc(cc2)CC)C1
InChI:   InChI=1/C20H19N3OS/c1-2-13-5-7-15(8-6-13)22-20-21-12-16-17(23-20)10-14(11-18(16)24)19-4-3-9-25-19/h3-9,12,14H,2,10-11H2,1H3,(H,21,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.53316  SlogP: 4.75674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028024  Sterimol/B1: 3.02002  Sterimol/B2: 4.20574  Sterimol/B3: 4.28212
  Sterimol/B4: 4.94226  Sterimol/L: 20.2534 
 
 Surface and Volume Properties
  Accessible surface: 617.111  Positive charged surface: 374.738  Negative charged surface: 242.373  Volume: 334.75
  Hydrophobic surface: 507.075  Hydrophilic surface: 110.036
 
 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.