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NCID-ZINC05497034

 MMsINC code: MMs02468256
Type: Neutral
Formula: C12H18N4S2
SMILES:   s1ccnc1/C(=N\NC(=S)N1CCCCC1C)/C
InChI:   InChI=1/C12H18N4S2/c1-9-5-3-4-7-16(9)12(17)15-14-10(2)11-13-6-8-18-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,17)/b14-10-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=231.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.436 g/mol  logS: -2.86646  SlogP: 2.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622278  Sterimol/B1: 2.60751  Sterimol/B2: 2.88087  Sterimol/B3: 4.03859
  Sterimol/B4: 6.91621  Sterimol/L: 14.3174 
 
 Surface and Volume Properties
  Accessible surface: 494.744  Positive charged surface: 315.358  Negative charged surface: 179.386  Volume: 262
  Hydrophobic surface: 397.301  Hydrophilic surface: 97.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.