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NCID-ZINC01579733

 MMsINC code: MMs02237486
Type: Tautomer
Formula: C7H11N3S2
SMILES:   SC(=S)NCCCn1ccnc1
InChI:   InChI=1/C7H11N3S2/c11-7(12)9-2-1-4-10-5-3-8-6-10/h3,5-6H,1-2,4H2,(H2,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.03665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.318 g/mol  logS: -2.53683  SlogP: 1.3439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791464  Sterimol/B1: 2.51786  Sterimol/B2: 3.00446  Sterimol/B3: 3.50684
  Sterimol/B4: 4.10381  Sterimol/L: 14.0287 
 
 Surface and Volume Properties
  Accessible surface: 413.409  Positive charged surface: 251.073  Negative charged surface: 162.337  Volume: 186.625
  Hydrophobic surface: 229.619  Hydrophilic surface: 183.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02237485
NCID-ZINC01579733