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PUBCHEM-ZINC05807519

 MMsINC code: MMs03393705
Type: Neutral
Formula: C13H20N4S
SMILES:   S\C(=N\N=C(\C)/c1nc(ccc1)C)\N(CC)CC
InChI:   InChI=1/C13H20N4S/c1-5-17(6-2)13(18)16-15-11(4)12-9-7-8-10(3)14-12/h7-9H,5-6H2,1-4H3,(H,16,18)/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.397 g/mol  logS: -2.9722  SlogP: 2.74162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731557  Sterimol/B1: 2.15689  Sterimol/B2: 2.45838  Sterimol/B3: 4.7082
  Sterimol/B4: 7.43893  Sterimol/L: 14.7362 
 
 Surface and Volume Properties
  Accessible surface: 505.685  Positive charged surface: 329.833  Negative charged surface: 175.851  Volume: 272.75
  Hydrophobic surface: 375.627  Hydrophilic surface: 130.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.