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ENAMINE-ZINC03466444

 MMsINC code: MMs01459799
Type: Neutral
Formula: C21H25N3O2S2
SMILES:   s1c2N=C(SCC(=O)NC(CC)C)N(Cc3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H25N3O2S2/c1-5-13(2)22-17(25)12-27-21-23-19-18(14(3)15(4)28-19)20(26)24(21)11-16-9-7-6-8-10-16/h6-10,13H,5,11-12H2,1-4H3,(H,22,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=53.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -6.36883  SlogP: 4.92274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082381  Sterimol/B1: 2.20214  Sterimol/B2: 6.05064  Sterimol/B3: 6.16195
  Sterimol/B4: 7.7585  Sterimol/L: 16.9424 
 
 Surface and Volume Properties
  Accessible surface: 702.247  Positive charged surface: 425.401  Negative charged surface: 276.845  Volume: 393.625
  Hydrophobic surface: 573.533  Hydrophilic surface: 128.714
 
 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.