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COMGENEX-ZINC06695447

 MMsINC code: MMs01187063
Type: Ionized
Formula: C22H32N5O2S+
SMILES:   S(Cc1oc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N1CC[NH+](CC1)C)C(C)C
InChI:   InChI=1/C22H31N5O2S/c1-15(2)18-12-20(27-10-8-26(3)9-11-27)25-22(24-18)30-14-17-6-7-19(29-17)21(28)23-13-16-4-5-16/h6-7,12,15-16H,4-5,8-11,13-14H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.597 g/mol  logS: -5.33605  SlogP: 2.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757536  Sterimol/B1: 2.51004  Sterimol/B2: 3.80293  Sterimol/B3: 4.30786
  Sterimol/B4: 11.1589  Sterimol/L: 16.7972 
 
 Surface and Volume Properties
  Accessible surface: 800.556  Positive charged surface: 599.125  Negative charged surface: 201.431  Volume: 431.75
  Hydrophobic surface: 551.156  Hydrophilic surface: 249.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01187062
COMGENEX-ZINC06695447