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PUBCHEM-ZINC05060601

 MMsINC code: MMs03195025
Type: Neutral
Formula: C14H21N3S
SMILES:   S(\C(=N/N=C(/C(C)(C)C)\C)\N)Cc1ccccc1
InChI:   InChI=1/C14H21N3S/c1-11(14(2,3)4)16-17-13(15)18-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H2,15,17)/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -3.93768  SlogP: 3.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716939  Sterimol/B1: 2.03984  Sterimol/B2: 3.46882  Sterimol/B3: 3.79346
  Sterimol/B4: 6.95611  Sterimol/L: 16.2606 
 
 Surface and Volume Properties
  Accessible surface: 531.228  Positive charged surface: 331.316  Negative charged surface: 199.912  Volume: 277
  Hydrophobic surface: 385.643  Hydrophilic surface: 145.585
 
 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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Ions/Tautomers related molecules: no related molecules available.