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NCID-ZINC04748383

 MMsINC code: MMs02400338
Type: Neutral
Formula: C26H30ClN3OS
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCCN(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)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=167.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.065 g/mol  logS: -6.93165  SlogP: 7.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174457  Sterimol/B1: 4.74475  Sterimol/B2: 4.796  Sterimol/B3: 5.43245
  Sterimol/B4: 8.77256  Sterimol/L: 17.5497 
 
 Surface and Volume Properties
  Accessible surface: 755.914  Positive charged surface: 461.265  Negative charged surface: 289.147  Volume: 453.25
  Hydrophobic surface: 668.037  Hydrophilic surface: 87.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02400339
NCID-ZINC04748383