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ENAMINE-ZINC05693336

 MMsINC code: MMs01634219
Type: Neutral
Formula: C17H24N4O2S2
SMILES:   S(=O)(=O)(NC1=NCCC1)c1cc(NC(=S)NC2CCCCC2)ccc1
InChI:   InChI=1/C17H24N4O2S2/c22-25(23,21-16-10-5-11-18-16)15-9-4-8-14(12-15)20-17(24)19-13-6-2-1-3-7-13/h4,8-9,12-13H,1-3,5-7,10-11H2,(H,18,21)(H2,19,20,24)

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Potential Energy
Epot(MMFF94)=42.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.537 g/mol  logS: -4.86845  SlogP: 2.7763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732608  Sterimol/B1: 2.55292  Sterimol/B2: 2.71156  Sterimol/B3: 6.26928
  Sterimol/B4: 6.50066  Sterimol/L: 17.8273 
 
 Surface and Volume Properties
  Accessible surface: 631.893  Positive charged surface: 428.146  Negative charged surface: 203.748  Volume: 347.5
  Hydrophobic surface: 458.667  Hydrophilic surface: 173.226
 
 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.