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COMGENEX-ZINC05100617

 MMsINC code: MMs01175726
Type: Ionized
Formula: C20H30FN2O4S+
SMILES:   S1CCN(C(=O)C[NH+](C(C(OCC)=O)C)CCCOC)C1c1ccc(F)cc1
InChI:   InChI=1/C20H29FN2O4S/c1-4-27-20(25)15(2)22(10-5-12-26-3)14-18(24)23-11-13-28-19(23)16-6-8-17(21)9-7-16/h6-9,15,19H,4-5,10-14H2,1-3H3/p+1/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.534 g/mol  logS: -4.02195  SlogP: 1.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157257  Sterimol/B1: 2.17493  Sterimol/B2: 2.97128  Sterimol/B3: 6.02623
  Sterimol/B4: 10.6029  Sterimol/L: 15.1999 
 
 Surface and Volume Properties
  Accessible surface: 710.144  Positive charged surface: 500.05  Negative charged surface: 210.094  Volume: 400
  Hydrophobic surface: 574.048  Hydrophilic surface: 136.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01175725
COMGENEX-ZINC05100617