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ENAMINE-ZINC03374291

 MMsINC code: MMs01403452
Type: Neutral
Formula: C21H25N3O2S2
SMILES:   s1c2N=C(SCC(=O)NCCCc3ccccc3)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H25N3O2S2/c1-4-24-20(26)18-14(2)15(3)28-19(18)23-21(24)27-13-17(25)22-12-8-11-16-9-6-5-7-10-16/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=47.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -6.10309  SlogP: 4.31031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239046  Sterimol/B1: 2.56528  Sterimol/B2: 2.90362  Sterimol/B3: 4.50545
  Sterimol/B4: 10.0091  Sterimol/L: 21.0179 
 
 Surface and Volume Properties
  Accessible surface: 717.803  Positive charged surface: 439.072  Negative charged surface: 278.731  Volume: 395.5
  Hydrophobic surface: 595.076  Hydrophilic surface: 122.727
 
 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.