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ENAMINE-ZINC03490848

 MMsINC code: MMs01471164
Type: Neutral
Formula: C17H23N5O2S2
SMILES:   s1c(nnc1SCC(=O)NC(=O)NCCC(C)C)NCc1ccccc1
InChI:   InChI=1/C17H23N5O2S2/c1-12(2)8-9-18-15(24)20-14(23)11-25-17-22-21-16(26-17)19-10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,21)(H2,18,20,23,24)

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Potential Energy
Epot(MMFF94)=28.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.536 g/mol  logS: -6.47111  SlogP: 3.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153147  Sterimol/B1: 2.78435  Sterimol/B2: 3.7616  Sterimol/B3: 4.36555
  Sterimol/B4: 4.37768  Sterimol/L: 25.9034 
 
 Surface and Volume Properties
  Accessible surface: 718.422  Positive charged surface: 428.433  Negative charged surface: 289.989  Volume: 363.75
  Hydrophobic surface: 462.468  Hydrophilic surface: 255.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.