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ENAMINE-ZINC03241610

 MMsINC code: MMs01325101
Type: Neutral
Formula: C23H22N4O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)Nc2cc3[nH]ncc3cc2)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O4S/c1-16-3-11-21(12-4-16)32(29,30)27(2)19-7-9-20(10-8-19)31-15-23(28)25-18-6-5-17-14-24-26-22(17)13-18/h3-14H,15H2,1-2H3,(H,24,26)(H,25,28)

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Potential Energy
Epot(MMFF94)=122.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.519 g/mol  logS: -5.92575  SlogP: 3.71392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421708  Sterimol/B1: 2.24958  Sterimol/B2: 3.59019  Sterimol/B3: 4.55029
  Sterimol/B4: 8.78086  Sterimol/L: 22.3829 
 
 Surface and Volume Properties
  Accessible surface: 738.968  Positive charged surface: 445.794  Negative charged surface: 287.22  Volume: 408.5
  Hydrophobic surface: 571.113  Hydrophilic surface: 167.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.