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COMGENEX-ZINC06834506

 MMsINC code: MMs01213580
Type: Neutral
Formula: C21H30FN3O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCCN(C)C
InChI:   InChI=1/C21H30FN3O2S/c1-24(2)12-11-23-19(26)18-14-28-21(15-7-4-3-5-8-15)25(18)20(27)16-9-6-10-17(22)13-16/h6,9-10,13,15,18,21H,3-5,7-8,11-12,14H2,1-2H3,(H,23,26)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.041 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: 0.0709319  Sterimol/B1: 3.38071  Sterimol/B2: 4.65397  Sterimol/B3: 5.5988
  Sterimol/B4: 6.08224  Sterimol/L: 17.7565 
 
 Surface and Volume Properties
  Accessible surface: 658.409  Positive charged surface: 479.651  Negative charged surface: 178.758  Volume: 387
  Hydrophobic surface: 577.218  Hydrophilic surface: 81.191
 
 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


MMs01213581
COMGENEX-ZINC06834506