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KEYORGANICS-ZINC04109904

 MMsINC code: MMs02124373
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1ccc(OC)c1C(=O)NCCN1CCOCC1
InChI:   InChI=1/C12H18N2O3S/c1-16-10-2-9-18-11(10)12(15)13-3-4-14-5-7-17-8-6-14/h2,9H,3-8H2,1H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -1.57743  SlogP: 0.8187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294172  Sterimol/B1: 2.55091  Sterimol/B2: 2.73401  Sterimol/B3: 3.57905
  Sterimol/B4: 6.23154  Sterimol/L: 15.6634 
 
 Surface and Volume Properties
  Accessible surface: 510.385  Positive charged surface: 380.727  Negative charged surface: 129.658  Volume: 251.125
  Hydrophobic surface: 447.659  Hydrophilic surface: 62.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02124374
KEYORGANICS-ZINC04109904