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ENAMINE-ZINC06654609

 MMsINC code: MMs01694460
Type: Neutral
Formula: C20H18N4O3S
SMILES:   s1c2c(cc1)C1(NC(=O)N(CC=3N=C4N(C=C(C=C4)C)C(=O)C=3)C1=O)CCC2
InChI:   InChI=1/C20H18N4O3S/c1-12-4-5-16-21-13(9-17(25)23(16)10-12)11-24-18(26)20(22-19(24)27)7-2-3-15-14(20)6-8-28-15/h4-6,8-10H,2-3,7,11H2,1H3,(H,22,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=47.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -4.40952  SlogP: 2.74117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981659  Sterimol/B1: 3.64655  Sterimol/B2: 3.85658  Sterimol/B3: 4.05164
  Sterimol/B4: 6.86691  Sterimol/L: 15.6217 
 
 Surface and Volume Properties
  Accessible surface: 594.468  Positive charged surface: 339.421  Negative charged surface: 255.047  Volume: 346.875
  Hydrophobic surface: 458.232  Hydrophilic surface: 136.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.