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ENAMINE-ZINC06842001

 MMsINC code: MMs01703119
Type: Neutral
Formula: C20H18N4O2S
SMILES:   s1c2c(nc1C(N(C(=O)CN1C=Nc3c(cccc3)C1=O)C)C)cccc2
InChI:   InChI=1/C20H18N4O2S/c1-13(19-22-16-9-5-6-10-17(16)27-19)23(2)18(25)11-24-12-21-15-8-4-3-7-14(15)20(24)26/h3-10,12-13H,11H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -4.66036  SlogP: 3.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706392  Sterimol/B1: 2.11954  Sterimol/B2: 2.37243  Sterimol/B3: 5.11458
  Sterimol/B4: 8.01414  Sterimol/L: 18.1388 
 
 Surface and Volume Properties
  Accessible surface: 622.696  Positive charged surface: 368.592  Negative charged surface: 254.104  Volume: 347.375
  Hydrophobic surface: 492.163  Hydrophilic surface: 130.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.