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OTAVA-ZINC05374480

 MMsINC code: MMs02594542
Type: Neutral
Formula: C10H15N3S2
SMILES:   s1ccnc1NC(=S)NC1CCCCC1
InChI:   InChI=1/C10H15N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.383 g/mol  logS: -3.58734  SlogP: 2.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572776  Sterimol/B1: 2.6809  Sterimol/B2: 2.78367  Sterimol/B3: 3.80361
  Sterimol/B4: 4.48552  Sterimol/L: 14.8944 
 
 Surface and Volume Properties
  Accessible surface: 447.213  Positive charged surface: 293.038  Negative charged surface: 154.175  Volume: 223.75
  Hydrophobic surface: 348.7  Hydrophilic surface: 98.513
 
 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.