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ACROSORGANICS-ZINC00081478

 MMsINC code: MMs00003830
Type: Neutral
Formula: C13H18N2S
SMILES:   S=C(NC1CCCCC1)Nc1ccccc1
InChI:   InChI=1/C13H18N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.367 g/mol  logS: -4.11597  SlogP: 3.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403149  Sterimol/B1: 3.13299  Sterimol/B2: 3.37853  Sterimol/B3: 3.45286
  Sterimol/B4: 4.49062  Sterimol/L: 14.9003 
 
 Surface and Volume Properties
  Accessible surface: 466.135  Positive charged surface: 307.615  Negative charged surface: 158.52  Volume: 239.5
  Hydrophobic surface: 383.938  Hydrophilic surface: 82.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00003831
ACROSORGANICS-ZINC00081478