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PUBCHEM-ZINC02941561

 MMsINC code: MMs02963745
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(NCCCC)c2c(n1)cccc2
InChI:   InChI=1/C17H19N5OS2/c1-2-3-8-18-15-12-6-4-5-7-13(12)20-17(22-15)25-11-14(23)21-16-19-9-10-24-16/h4-7,9-10H,2-3,8,11H2,1H3,(H,18,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=42.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -6.37728  SlogP: 4.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00731655  Sterimol/B1: 2.37493  Sterimol/B2: 2.37628  Sterimol/B3: 2.55174
  Sterimol/B4: 10.3598  Sterimol/L: 20.2512 
 
 Surface and Volume Properties
  Accessible surface: 661.052  Positive charged surface: 413.03  Negative charged surface: 242.613  Volume: 344.5
  Hydrophobic surface: 477.606  Hydrophilic surface: 183.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.