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ENAMINE-ZINC06850005

 MMsINC code: MMs01705576
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S1C=CN2C1=NC(=CC2=O)COC(=O)c1ccc(cc1)CNC(=O)NC(C)C
InChI:   InChI=1/C19H20N4O4S/c1-12(2)21-18(26)20-10-13-3-5-14(6-4-13)17(25)27-11-15-9-16(24)23-7-8-28-19(23)22-15/h3-9,12H,10-11H2,1-2H3,(H2,20,21,26)

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Potential Energy
Epot(MMFF94)=29.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.31754  SlogP: 2.6175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473497  Sterimol/B1: 2.61243  Sterimol/B2: 4.33778  Sterimol/B3: 6.04572
  Sterimol/B4: 6.14787  Sterimol/L: 20.8715 
 
 Surface and Volume Properties
  Accessible surface: 699.618  Positive charged surface: 395.932  Negative charged surface: 303.686  Volume: 364.5
  Hydrophobic surface: 429.588  Hydrophilic surface: 270.03
 
 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.