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LOPAC-ZINC03806239

 MMsINC code: MMs02125850
Type: Neutral
Formula: C12H18N4S2
SMILES:   S(CCc1cc(ccc1)CCSC(N)=N)C(N)=N
InChI:   InChI=1/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.436 g/mol  logS: -4.50926  SlogP: 2.02488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748818  Sterimol/B1: 2.15488  Sterimol/B2: 2.33141  Sterimol/B3: 4.7591
  Sterimol/B4: 7.9439  Sterimol/L: 15.6944 
 
 Surface and Volume Properties
  Accessible surface: 550.519  Positive charged surface: 350.14  Negative charged surface: 200.379  Volume: 268.625
  Hydrophobic surface: 237.102  Hydrophilic surface: 313.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.