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ENAMINE-ZINC02622476

 MMsINC code: MMs01256314
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1c2N=C(SCC(=O)C)N(Cc3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H18N2O2S2/c1-11(21)10-23-18-19-16-15(12(2)13(3)24-16)17(22)20(18)9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -5.67878  SlogP: 4.59704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921206  Sterimol/B1: 3.4781  Sterimol/B2: 4.02425  Sterimol/B3: 6.15641
  Sterimol/B4: 6.61368  Sterimol/L: 14.5948 
 
 Surface and Volume Properties
  Accessible surface: 597.123  Positive charged surface: 337.641  Negative charged surface: 259.482  Volume: 329.125
  Hydrophobic surface: 509.017  Hydrophilic surface: 88.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.