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PUBCHEM-ZINC04804899

 MMsINC code: MMs03173537
Type: Neutral
Formula: C14H21N3S
SMILES:   S=C(Nc1ccccc1)NCCN1CCCCC1
InChI:   InChI=1/C14H21N3S/c18-14(16-13-7-3-1-4-8-13)15-9-12-17-10-5-2-6-11-17/h1,3-4,7-8H,2,5-6,9-12H2,(H2,15,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -3.29687  SlogP: 2.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447964  Sterimol/B1: 2.93087  Sterimol/B2: 3.10626  Sterimol/B3: 3.26819
  Sterimol/B4: 4.12773  Sterimol/L: 17.1514 
 
 Surface and Volume Properties
  Accessible surface: 527.353  Positive charged surface: 369.158  Negative charged surface: 158.195  Volume: 270.5
  Hydrophobic surface: 433.256  Hydrophilic surface: 94.097
 
 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


MMs03173538
PUBCHEM-ZINC04804899