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COMGENEX-ZINC06727761

 MMsINC code: MMs01195982
Type: Neutral
Formula: C17H22F3N3OS
SMILES:   S1C(C)C(=O)N(CCN2CCNCC2)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H22F3N3OS/c1-12-15(24)23(11-10-22-8-6-21-7-9-22)16(25-12)13-2-4-14(5-3-13)17(18,19)20/h2-5,12,16,21H,6-11H2,1H3/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.443 g/mol  logS: -3.6439  SlogP: 2.9801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128987  Sterimol/B1: 2.31993  Sterimol/B2: 2.80244  Sterimol/B3: 4.93198
  Sterimol/B4: 10.9581  Sterimol/L: 13.3075 
 
 Surface and Volume Properties
  Accessible surface: 594.608  Positive charged surface: 366.527  Negative charged surface: 228.081  Volume: 327
  Hydrophobic surface: 375.135  Hydrophilic surface: 219.473
 
 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


MMs01195983
COMGENEX-ZINC06727761