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ENAMINE-ZINC02640718

 MMsINC code: MMs01268877
Type: Neutral
Formula: C21H25N3O2S2
SMILES:   s1c2N=C(SCC(=O)NCC(C)C)N(Cc3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H25N3O2S2/c1-13(2)10-22-17(25)12-27-21-23-19-18(14(3)15(4)28-19)20(26)24(21)11-16-8-6-5-7-9-16/h5-9,13H,10-12H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=53.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -6.24339  SlogP: 4.78024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448125  Sterimol/B1: 3.55967  Sterimol/B2: 3.94196  Sterimol/B3: 4.719
  Sterimol/B4: 9.13806  Sterimol/L: 17.9126 
 
 Surface and Volume Properties
  Accessible surface: 703.518  Positive charged surface: 431.886  Negative charged surface: 271.631  Volume: 392.5
  Hydrophobic surface: 570.295  Hydrophilic surface: 133.223
 
 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.