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ENAMINE-ZINC03466628

 MMsINC code: MMs01459874
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2N=C(SCC(=O)NC3CC3)N(Cc3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H21N3O2S2/c1-12-13(2)27-18-17(12)19(25)23(10-14-6-4-3-5-7-14)20(22-18)26-11-16(24)21-15-8-9-15/h3-7,15H,8-11H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.06502  SlogP: 4.28664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602291  Sterimol/B1: 3.55329  Sterimol/B2: 3.97764  Sterimol/B3: 4.79757
  Sterimol/B4: 8.69909  Sterimol/L: 17.0065 
 
 Surface and Volume Properties
  Accessible surface: 667.18  Positive charged surface: 394.724  Negative charged surface: 272.456  Volume: 369.25
  Hydrophobic surface: 526.36  Hydrophilic surface: 140.82
 
 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.