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ENAMINE-ZINC06581769

 MMsINC code: MMs01677013
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NC(C)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C21H23N3O3S/c1-15(16-7-3-2-4-8-16)22-21(25)17-11-13-24(14-12-17)20-18-9-5-6-10-19(18)28(26,27)23-20/h2-10,15,17H,11-14H2,1H3,(H,22,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.49778  SlogP: 2.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593125  Sterimol/B1: 2.11697  Sterimol/B2: 4.62779  Sterimol/B3: 4.80149
  Sterimol/B4: 5.92821  Sterimol/L: 19.512 
 
 Surface and Volume Properties
  Accessible surface: 648.011  Positive charged surface: 365.613  Negative charged surface: 282.398  Volume: 366.75
  Hydrophobic surface: 490.693  Hydrophilic surface: 157.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.