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ENAMINE-ZINC06501495

 MMsINC code: MMs01664073
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)c1cc(ccc1C)C)N(C)C2=O
InChI:   InChI=1/C21H22N2O2S2/c1-12-8-9-13(2)15(10-12)16(24)11-26-21-22-19-18(20(25)23(21)3)14-6-4-5-7-17(14)27-19/h8-10H,4-7,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -7.23421  SlogP: 4.93288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128043  Sterimol/B1: 2.05267  Sterimol/B2: 2.73862  Sterimol/B3: 3.19887
  Sterimol/B4: 9.53232  Sterimol/L: 18.5562 
 
 Surface and Volume Properties
  Accessible surface: 657.054  Positive charged surface: 430.107  Negative charged surface: 226.947  Volume: 370.875
  Hydrophobic surface: 571.356  Hydrophilic surface: 85.698
 
 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.