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ENAMINE-ZINC06606995

 MMsINC code: MMs01685213
Type: Neutral
Formula: C23H31N3O2S
SMILES:   S(CC(=O)NC(Cc1ccccc1)C(=O)C)c1nc(C)c(n1C1CCCCC1)C
InChI:   InChI=1/C23H31N3O2S/c1-16-17(2)26(20-12-8-5-9-13-20)23(24-16)29-15-22(28)25-21(18(3)27)14-19-10-6-4-7-11-19/h4,6-7,10-11,20-21H,5,8-9,12-15H2,1-3H3,(H,25,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -5.94482  SlogP: 4.50921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142064  Sterimol/B1: 2.04733  Sterimol/B2: 3.36166  Sterimol/B3: 6.80845
  Sterimol/B4: 9.70915  Sterimol/L: 15.5671 
 
 Surface and Volume Properties
  Accessible surface: 737.164  Positive charged surface: 483.205  Negative charged surface: 253.96  Volume: 416.875
  Hydrophobic surface: 647.567  Hydrophilic surface: 89.597
 
 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: no related molecules available.