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CHEMBRIDGE-ZINC02782748

 MMsINC code: MMs00716529
Type: Neutral
Formula: C12H18N2O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)NCCC
InChI:   InChI=1/C12H18N2O2S/c1-4-5-13-12(17)14-9-6-10(15-2)8-11(7-9)16-3/h6-8H,4-5H2,1-3H3,(H2,13,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -3.27457  SlogP: 2.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248627  Sterimol/B1: 2.91777  Sterimol/B2: 3.19917  Sterimol/B3: 4.61976
  Sterimol/B4: 4.76986  Sterimol/L: 16.3189 
 
 Surface and Volume Properties
  Accessible surface: 509.223  Positive charged surface: 379.647  Negative charged surface: 129.576  Volume: 247.875
  Hydrophobic surface: 374.47  Hydrophilic surface: 134.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.