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ENAMINE-ZINC00949138

 MMsINC code: MMs01236552
Type: Neutral
Formula: C23H22N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc(O)ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O4S/c1-16-9-11-21(12-10-16)30(28,29)25-15-18-6-3-2-5-17(18)13-22(25)23(27)24-19-7-4-8-20(26)14-19/h2-12,14,22,26H,13,15H2,1H3,(H,24,27)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=118.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -5.35861  SlogP: 3.72129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167798  Sterimol/B1: 2.41534  Sterimol/B2: 3.7237  Sterimol/B3: 5.80025
  Sterimol/B4: 10.0251  Sterimol/L: 16.2531 
 
 Surface and Volume Properties
  Accessible surface: 664.102  Positive charged surface: 384.8  Negative charged surface: 279.301  Volume: 385.5
  Hydrophobic surface: 546.725  Hydrophilic surface: 117.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.