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ENAMINE-ZINC06649733

MMsINC code: MMs01690864

Type: Neutral
Formula: C20H20N4OS2
SMILES:   s1c2c(nc1C(N(C(=O)CSc1[nH]c3c(n1)cc(cc3)C)C)C)cccc2
InChI:   InChI=1/C20H20N4OS2/c1-12-8-9-14-16(10-12)23-20(22-14)26-11-18(25)24(3)13(2)19-21-15-6-4-5-7-17(15)27-19/h4-10,13H,11H2,1-3H3,(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -6.58026  SlogP: 4.88822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067854  Sterimol/B1: 2.99344  Sterimol/B2: 3.0621  Sterimol/B3: 5.02048
  Sterimol/B4: 6.99693  Sterimol/L: 19.9506 
 
 Surface and Volume Properties
  Accessible surface: 678.668  Positive charged surface: 394.6  Negative charged surface: 284.069  Volume: 365.5
  Hydrophobic surface: 520.98  Hydrophilic surface: 157.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.