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COMGENEX-ZINC06687982

 MMsINC code: MMs01182648
Type: Neutral
Formula: C15H21FN2OS
SMILES:   S1C(C)C(=O)N(CCNC(C)C)C1c1ccc(F)cc1
InChI:   InChI=1/C15H21FN2OS/c1-10(2)17-8-9-18-14(19)11(3)20-15(18)12-4-6-13(16)7-5-12/h4-7,10-11,15,17H,8-9H2,1-3H3/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -3.49002  SlogP: 2.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146657  Sterimol/B1: 2.41014  Sterimol/B2: 3.84345  Sterimol/B3: 3.99577
  Sterimol/B4: 9.85022  Sterimol/L: 13.4831 
 
 Surface and Volume Properties
  Accessible surface: 549.269  Positive charged surface: 333.918  Negative charged surface: 215.351  Volume: 288
  Hydrophobic surface: 406.82  Hydrophilic surface: 142.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01182649
COMGENEX-ZINC06687982