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CHEMDIV-ZINC05151346

 MMsINC code: MMs00993081
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NC3CCC(CC3)C)ccc2nc1C
InChI:   InChI=1/C17H23N3O3S2/c1-11-3-5-13(6-4-11)20-17(21)10-18-25(22,23)14-7-8-15-16(9-14)24-12(2)19-15/h7-9,11,13,18H,3-6,10H2,1-2H3,(H,20,21)/t11-,13+

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Potential Energy
Epot(MMFF94)=32.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.05919  SlogP: 2.57792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776265  Sterimol/B1: 2.24439  Sterimol/B2: 3.61309  Sterimol/B3: 4.02488
  Sterimol/B4: 9.71575  Sterimol/L: 16.0419 
 
 Surface and Volume Properties
  Accessible surface: 636.456  Positive charged surface: 382.757  Negative charged surface: 253.699  Volume: 344.25
  Hydrophobic surface: 472.695  Hydrophilic surface: 163.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.