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COMGENEX-ZINC06836585

 MMsINC code: MMs01215161
Type: Neutral
Formula: C20H25FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NC1CC1
InChI:   InChI=1/C20H25FN2O2S/c21-15-8-4-7-14(11-15)19(25)23-17(18(24)22-16-9-10-16)12-26-20(23)13-5-2-1-3-6-13/h4,7-8,11,13,16-17,20H,1-3,5-6,9-10,12H2,(H,22,24)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.496 g/mol  logS: -5.64077  SlogP: 3.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192121  Sterimol/B1: 2.55782  Sterimol/B2: 3.38966  Sterimol/B3: 5.43769
  Sterimol/B4: 10.7183  Sterimol/L: 13.4331 
 
 Surface and Volume Properties
  Accessible surface: 596.393  Positive charged surface: 391.142  Negative charged surface: 205.251  Volume: 350.75
  Hydrophobic surface: 493.843  Hydrophilic surface: 102.55
 
 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: no related molecules available.