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PUBCHEM-ZINC06272918

 MMsINC code: MMs03651782
Type: Neutral
Formula: C15H25N3OS2
SMILES:   s1cc(nc1C(N)CCSC)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C15H25N3OS2/c1-10-3-5-11(6-4-10)17-14(19)13-9-21-15(18-13)12(16)7-8-20-2/h9-12H,3-8,16H2,1-2H3,(H,17,19)/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.517 g/mol  logS: -3.23031  SlogP: 3.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514957  Sterimol/B1: 3.44437  Sterimol/B2: 3.54918  Sterimol/B3: 3.8339
  Sterimol/B4: 6.99929  Sterimol/L: 18.5326 
 
 Surface and Volume Properties
  Accessible surface: 618.982  Positive charged surface: 413.619  Negative charged surface: 205.363  Volume: 317.5
  Hydrophobic surface: 459.617  Hydrophilic surface: 159.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.