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PUBCHEM-ZINC02801297

 MMsINC code: MMs02930573
Type: Neutral
Formula: C14H18N4S
SMILES:   S=C(Nc1c(n[nH]c1C)C)NCCc1ccccc1
InChI:   InChI=1/C14H18N4S/c1-10-13(11(2)18-17-10)16-14(19)15-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)

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Potential Energy
Epot(MMFF94)=70.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.392 g/mol  logS: -3.53702  SlogP: 2.55561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526832  Sterimol/B1: 2.06796  Sterimol/B2: 3.43783  Sterimol/B3: 3.81049
  Sterimol/B4: 7.28626  Sterimol/L: 16.0788 
 
 Surface and Volume Properties
  Accessible surface: 534.869  Positive charged surface: 328.242  Negative charged surface: 206.628  Volume: 272.625
  Hydrophobic surface: 393.456  Hydrophilic surface: 141.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.