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NCID-ZINC04748383

 MMsINC code: MMs02400339
Type: Ionized
Formula: C26H31ClN3OS+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CC)CC)c3sccc3)c2cc1
InChI:   InChI=1/C26H30ClN3OS/c1-4-30(5-2)14-6-8-23(25-9-7-15-32-25)29-26-20-12-10-18(27)16-24(20)28-22-13-11-19(31-3)17-21(22)26/h7,9-13,15-17,23H,4-6,8,14H2,1-3H3,(H,28,29)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.073 g/mol  logS: -6.90726  SlogP: 6.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20597  Sterimol/B1: 4.76276  Sterimol/B2: 5.31757  Sterimol/B3: 6.13269
  Sterimol/B4: 9.4952  Sterimol/L: 17.1617 
 
 Surface and Volume Properties
  Accessible surface: 782.264  Positive charged surface: 486.063  Negative charged surface: 291.015  Volume: 465.25
  Hydrophobic surface: 682.082  Hydrophilic surface: 100.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02400338
NCID-ZINC04748383