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IFLAB-ZINC02694998

 MMsINC code: MMs01994880
Type: Neutral
Formula: C26H25N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H25N3O3S2/c30-25(18-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)28-26-27-23-14-13-21(17-24(23)33-26)34(31,32)29-15-7-8-16-29/h1-6,9-14,17,22H,7-8,15-16,18H2,(H,27,28,30)

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Potential Energy
Epot(MMFF94)=88.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.636 g/mol  logS: -6.69351  SlogP: 5.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580071  Sterimol/B1: 2.28102  Sterimol/B2: 3.70663  Sterimol/B3: 4.92018
  Sterimol/B4: 8.43966  Sterimol/L: 21.6241 
 
 Surface and Volume Properties
  Accessible surface: 783.871  Positive charged surface: 458.553  Negative charged surface: 325.318  Volume: 446.625
  Hydrophobic surface: 663.7  Hydrophilic surface: 120.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.