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OTAVA-ZINC05553065

 MMsINC code: MMs02601281
Type: Neutral
Formula: C7H11N3S2
SMILES:   s1cc(nc1NC(=S)NCC)C
InChI:   InChI=1/C7H11N3S2/c1-3-8-6(11)10-7-9-5(2)4-12-7/h4H,3H2,1-2H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.318 g/mol  logS: -2.7568  SlogP: 1.75782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016122  Sterimol/B1: 2.49732  Sterimol/B2: 2.52078  Sterimol/B3: 2.76072
  Sterimol/B4: 4.58492  Sterimol/L: 14.2026 
 
 Surface and Volume Properties
  Accessible surface: 402.405  Positive charged surface: 246.981  Negative charged surface: 155.424  Volume: 182
  Hydrophobic surface: 261.117  Hydrophilic surface: 141.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.