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ENAMINE-ZINC06851722

 MMsINC code: MMs01706507
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CC(CCC2)C(=O)NCCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C21H23N3O3S/c25-21(22-13-12-16-7-2-1-3-8-16)17-9-6-14-24(15-17)20-18-10-4-5-11-19(18)28(26,27)23-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=73.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.23204  SlogP: 2.20637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279442  Sterimol/B1: 2.5279  Sterimol/B2: 4.15376  Sterimol/B3: 4.87382
  Sterimol/B4: 5.14505  Sterimol/L: 21.3407 
 
 Surface and Volume Properties
  Accessible surface: 662.668  Positive charged surface: 382.603  Negative charged surface: 280.065  Volume: 365.375
  Hydrophobic surface: 518.959  Hydrophilic surface: 143.709
 
 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.