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NCID-ZINC05496954

 MMsINC code: MMs02468218
Type: Neutral
Formula: C12H18N4S2
SMILES:   s1ccnc1/C(=N/NC(=S)N1CCCCCC1)/C
InChI:   InChI=1/C12H18N4S2/c1-10(11-13-6-9-18-11)14-15-12(17)16-7-4-2-3-5-8-16/h6,9H,2-5,7-8H2,1H3,(H,15,17)/b14-10-

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Potential Energy
Epot(MMFF94)=105.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.436 g/mol  logS: -2.74102  SlogP: 2.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847894  Sterimol/B1: 2.01929  Sterimol/B2: 2.74813  Sterimol/B3: 3.97531
  Sterimol/B4: 8.08554  Sterimol/L: 14.1931 
 
 Surface and Volume Properties
  Accessible surface: 482.039  Positive charged surface: 303.649  Negative charged surface: 178.39  Volume: 263.625
  Hydrophobic surface: 391.07  Hydrophilic surface: 90.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.