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ENAMINE-ZINC03508941

 MMsINC code: MMs01481531
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)NC1CCCC1)N(CC)C2=O)-c1ccccc1
InChI:   InChI=1/C21H23N3O2S2/c1-2-24-20(26)18-16(14-8-4-3-5-9-14)12-27-19(18)23-21(24)28-13-17(25)22-15-10-6-7-11-15/h3-5,8-9,12,15H,2,6-7,10-11,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=53.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.98039  SlogP: 4.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277634  Sterimol/B1: 2.54109  Sterimol/B2: 2.84668  Sterimol/B3: 3.90204
  Sterimol/B4: 8.78562  Sterimol/L: 20.955 
 
 Surface and Volume Properties
  Accessible surface: 683.855  Positive charged surface: 423.644  Negative charged surface: 260.211  Volume: 385.5
  Hydrophobic surface: 576.931  Hydrophilic surface: 106.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.