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COMGENEX-ZINC06832858

 MMsINC code: MMs01212157
Type: Neutral
Formula: C17H22FN3O2S
SMILES:   S1CC(=O)N(C(C(=O)N2CCN(CC2)C)C)C1c1ccc(F)cc1
InChI:   InChI=1/C17H22FN3O2S/c1-12(16(23)20-9-7-19(2)8-10-20)21-15(22)11-24-17(21)13-3-5-14(18)6-4-13/h3-6,12,17H,7-11H2,1-2H3/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -3.18197  SlogP: 1.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162578  Sterimol/B1: 2.30513  Sterimol/B2: 3.24225  Sterimol/B3: 5.47178
  Sterimol/B4: 8.24588  Sterimol/L: 14.1673 
 
 Surface and Volume Properties
  Accessible surface: 551.028  Positive charged surface: 373.882  Negative charged surface: 177.147  Volume: 322.625
  Hydrophobic surface: 456.574  Hydrophilic surface: 94.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01212158
COMGENEX-ZINC06832858