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COMGENEX-ZINC06832552

 MMsINC code: MMs01211860
Type: Ionized
Formula: C20H30FN4O2S+
SMILES:   S1C(CC)C(=O)N(CC[NH+]2CCN(CC2)C(=O)NCC)C1c1ccccc1F
InChI:   InChI=1/C20H29FN4O2S/c1-3-17-18(26)25(19(28-17)15-7-5-6-8-16(15)21)14-11-23-9-12-24(13-10-23)20(27)22-4-2/h5-8,17,19H,3-4,9-14H2,1-2H3,(H,22,27)/p+1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -3.52778  SlogP: 1.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476429  Sterimol/B1: 2.72235  Sterimol/B2: 3.53896  Sterimol/B3: 4.33344
  Sterimol/B4: 8.75458  Sterimol/L: 19.7229 
 
 Surface and Volume Properties
  Accessible surface: 703.961  Positive charged surface: 482.12  Negative charged surface: 221.841  Volume: 395.75
  Hydrophobic surface: 533.624  Hydrophilic surface: 170.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01211859
COMGENEX-ZINC06832552