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COMGENEX-ZINC06777691

 MMsINC code: MMs01210044
Type: Ionized
Formula: C20H28F2N3O2S+
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)N2CC[NH+](CC2)C)C1c1ccc(F)cc1F
InChI:   InChI=1/C20H27F2N3O2S/c1-13(2)10-17(19(27)24-8-6-23(3)7-9-24)25-18(26)12-28-20(25)15-5-4-14(21)11-16(15)22/h4-5,11,13,17,20H,6-10,12H2,1-3H3/p+1/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.525 g/mol  logS: -4.68477  SlogP: 1.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203874  Sterimol/B1: 3.48349  Sterimol/B2: 4.70793  Sterimol/B3: 5.34105
  Sterimol/B4: 6.3548  Sterimol/L: 13.5171 
 
 Surface and Volume Properties
  Accessible surface: 592.315  Positive charged surface: 400.296  Negative charged surface: 192.019  Volume: 387.125
  Hydrophobic surface: 434.901  Hydrophilic surface: 157.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01210043
COMGENEX-ZINC06777691