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COMGENEX-ZINC06777725

 MMsINC code: MMs01210075
Type: Neutral
Formula: C18H24F3N3O2S
SMILES:   S1C(C)C(=O)N(CCC(=O)NCCN(C)C)C1c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H24F3N3O2S/c1-12-16(26)24(9-7-15(25)22-8-10-23(2)3)17(27-12)13-5-4-6-14(11-13)18(19,20)21/h4-6,11-12,17H,7-10H2,1-3H3,(H,22,25)/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.469 g/mol  logS: -3.78261  SlogP: 3.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761245  Sterimol/B1: 2.39536  Sterimol/B2: 3.4342  Sterimol/B3: 4.46023
  Sterimol/B4: 10.9518  Sterimol/L: 16.6394 
 
 Surface and Volume Properties
  Accessible surface: 675.296  Positive charged surface: 414.768  Negative charged surface: 260.529  Volume: 360.125
  Hydrophobic surface: 435.87  Hydrophilic surface: 239.426
 
 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


MMs01210076
COMGENEX-ZINC06777725