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ENAMINE-ZINC06649680

 MMsINC code: MMs01690828
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c2c(nc1C(N(C(=O)CSc1[nH]c3c(n1)cccc3)C)C)cccc2
InChI:   InChI=1/C19H18N4OS2/c1-12(18-20-15-9-5-6-10-16(15)26-18)23(2)17(24)11-25-19-21-13-7-3-4-8-14(13)22-19/h3-10,12H,11H2,1-2H3,(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -6.10634  SlogP: 4.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692953  Sterimol/B1: 2.28846  Sterimol/B2: 2.74595  Sterimol/B3: 5.02263
  Sterimol/B4: 7.93377  Sterimol/L: 19.7654 
 
 Surface and Volume Properties
  Accessible surface: 646.086  Positive charged surface: 366.359  Negative charged surface: 279.727  Volume: 347.375
  Hydrophobic surface: 487.709  Hydrophilic surface: 158.377
 
 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.