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ENAMINE-ZINC02642639

 MMsINC code: MMs01269828
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2N=C(SC3CCCCC3=O)N(Cc3ccccc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H22N2O2S2/c1-13-14(2)26-19-18(13)20(25)23(12-15-8-4-3-5-9-15)21(22-19)27-17-11-7-6-10-16(17)24/h3-5,8-9,17H,6-7,10-12H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=55.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -6.30749  SlogP: 5.51974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121059  Sterimol/B1: 3.5701  Sterimol/B2: 4.1243  Sterimol/B3: 4.91189
  Sterimol/B4: 8.25674  Sterimol/L: 14.7323 
 
 Surface and Volume Properties
  Accessible surface: 623.836  Positive charged surface: 380.173  Negative charged surface: 243.662  Volume: 370.25
  Hydrophobic surface: 561.309  Hydrophilic surface: 62.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.