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CHEMDIV-ZINC06752161

 MMsINC code: MMs01015302
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)NC3CCCCC3C)C)ccc2nc1C
InChI:   InChI=1/C18H25N3O3S2/c1-12-6-4-5-7-15(12)20-18(22)11-21(3)26(23,24)14-8-9-16-17(10-14)25-13(2)19-16/h8-10,12,15H,4-7,11H2,1-3H3,(H,20,22)/t12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=49.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -3.82132  SlogP: 2.92012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139328  Sterimol/B1: 2.42997  Sterimol/B2: 3.39818  Sterimol/B3: 5.51456
  Sterimol/B4: 9.28619  Sterimol/L: 15.8388 
 
 Surface and Volume Properties
  Accessible surface: 621.079  Positive charged surface: 399.833  Negative charged surface: 221.246  Volume: 362.5
  Hydrophobic surface: 500.364  Hydrophilic surface: 120.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.