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NCID-ZINC05497032

 MMsINC code: MMs02468255
Type: Neutral
Formula: C12H18N4S2
SMILES:   s1ccnc1/C(=N\NC(=S)N1CCC(CC1)C)/C
InChI:   InChI=1/C12H18N4S2/c1-9-3-6-16(7-4-9)12(17)15-14-10(2)11-13-5-8-18-11/h5,8-9H,3-4,6-7H2,1-2H3,(H,15,17)/b14-10-

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Potential Energy
Epot(MMFF94)=95.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.436 g/mol  logS: -3.05447  SlogP: 2.4735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554588  Sterimol/B1: 2.48914  Sterimol/B2: 3.85565  Sterimol/B3: 4.36778
  Sterimol/B4: 6.33943  Sterimol/L: 15.5907 
 
 Surface and Volume Properties
  Accessible surface: 508.677  Positive charged surface: 321.366  Negative charged surface: 187.31  Volume: 264
  Hydrophobic surface: 388.941  Hydrophilic surface: 119.736
 
 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.