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ENAMINE-ZINC06087502

 MMsINC code: MMs01655778
Type: Neutral
Formula: C19H20N4O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(=O)NCCC)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H20N4O3S/c1-3-8-20-19(26)22-15(24)9-23-11-21-17-16(18(23)25)14(10-27-17)13-6-4-12(2)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,22,24,26)

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Potential Energy
Epot(MMFF94)=38.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.77713  SlogP: 3.07492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601282  Sterimol/B1: 3.0128  Sterimol/B2: 4.46823  Sterimol/B3: 4.53774
  Sterimol/B4: 7.8161  Sterimol/L: 17.9587 
 
 Surface and Volume Properties
  Accessible surface: 661.137  Positive charged surface: 407.994  Negative charged surface: 253.143  Volume: 350.125
  Hydrophobic surface: 486.823  Hydrophilic surface: 174.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.