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COMGENEX-ZINC06740763

 MMsINC code: MMs01199600
Type: Neutral
Formula: C21H30FN3O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NCCN(C)C
InChI:   InChI=1/C21H30FN3O2S/c1-24(2)13-12-23-19(26)18-14-28-21(16-6-4-3-5-7-16)25(18)20(27)15-8-10-17(22)11-9-15/h8-11,16,18,21H,3-7,12-14H2,1-2H3,(H,23,26)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=358.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.554 g/mol  logS: -4.98628  SlogP: 2.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923005  Sterimol/B1: 4.00236  Sterimol/B2: 4.75806  Sterimol/B3: 5.18081
  Sterimol/B4: 6.28537  Sterimol/L: 17.3128 
 
 Surface and Volume Properties
  Accessible surface: 658.089  Positive charged surface: 470.567  Negative charged surface: 187.522  Volume: 383.625
  Hydrophobic surface: 571.767  Hydrophilic surface: 86.322
 
 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


MMs01199601
COMGENEX-ZINC06740763