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PUBCHEM-ZINC06504964

 MMsINC code: MMs03774049
Type: Neutral
Formula: C10H15N3OS2
SMILES:   s1c(cnc1NC(=S)NCC1OCCC1)C
InChI:   InChI=1/C10H15N3OS2/c1-7-5-12-10(16-7)13-9(15)11-6-8-3-2-4-14-8/h5,8H,2-4,6H2,1H3,(H2,11,12,13,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=52.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.382 g/mol  logS: -3.12461  SlogP: 1.91692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232684  Sterimol/B1: 2.91741  Sterimol/B2: 3.00902  Sterimol/B3: 3.46283
  Sterimol/B4: 4.22321  Sterimol/L: 16.5786 
 
 Surface and Volume Properties
  Accessible surface: 483.903  Positive charged surface: 330.373  Negative charged surface: 153.53  Volume: 234
  Hydrophobic surface: 366.072  Hydrophilic surface: 117.831
 
 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.