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ENAMINE-ZINC06587177

 MMsINC code: MMs01678912
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(-n2c(C)c(cc2C)C(=O)CN2c3c(CC2C)cccc3)cc1
InChI:   InChI=1/C23H25N3O3S/c1-15-12-18-6-4-5-7-22(18)25(15)14-23(27)21-13-16(2)26(17(21)3)19-8-10-20(11-9-19)30(24,28)29/h4-11,13,15H,12,14H2,1-3H3,(H2,24,28,29)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=167.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.9371  SlogP: 3.37541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613997  Sterimol/B1: 2.2809  Sterimol/B2: 2.35812  Sterimol/B3: 5.5245
  Sterimol/B4: 8.33038  Sterimol/L: 18.6229 
 
 Surface and Volume Properties
  Accessible surface: 688.301  Positive charged surface: 398.188  Negative charged surface: 290.114  Volume: 396.875
  Hydrophobic surface: 510.256  Hydrophilic surface: 178.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01678913
ENAMINE-ZINC06587177