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ENAMINE-ZINC06587161

 MMsINC code: MMs01678898
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NCc2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C21H23N3O3S/c1-15-6-8-16(9-7-15)14-22-21(25)17-10-12-24(13-11-17)20-18-4-2-3-5-19(18)28(26,27)23-20/h2-9,17H,10-14H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=66.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.64449  SlogP: 2.73872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444499  Sterimol/B1: 3.14546  Sterimol/B2: 3.35086  Sterimol/B3: 4.47462
  Sterimol/B4: 7.42535  Sterimol/L: 19.1699 
 
 Surface and Volume Properties
  Accessible surface: 667.859  Positive charged surface: 390.593  Negative charged surface: 277.266  Volume: 366.125
  Hydrophobic surface: 516.678  Hydrophilic surface: 151.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.