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NIH-ZINC00251437

 MMsINC code: MMs02520781
Type: Neutral
Formula: C14H22N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)CC)C
InChI:   InChI=1/C14H22N2O2S/c1-3-13(17)15-11(2)14(12-5-4-10-19-12)16-6-8-18-9-7-16/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,15,17)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.06339  SlogP: 2.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113773  Sterimol/B1: 3.05444  Sterimol/B2: 3.76455  Sterimol/B3: 3.93224
  Sterimol/B4: 7.38593  Sterimol/L: 14.4719 
 
 Surface and Volume Properties
  Accessible surface: 510.752  Positive charged surface: 361.168  Negative charged surface: 149.584  Volume: 279.375
  Hydrophobic surface: 430.831  Hydrophilic surface: 79.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02520782
NIH-ZINC00251437