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CHEMDIV-ZINC02964463

 MMsINC code: MMs00898998
Type: Neutral
Formula: C27H25N5O4S2
SMILES:   S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C=1N2C(=NC(Cc3ccccc3)C2=O)c2
c(N=1)cccc2
InChI:   InChI=1/C27H25N5O4S2/c28-38(35,36)20-12-10-18(11-13-20)14-15-29-24(33)17-37-27-31-22-9-5-4-8-21(22)25-30-23(26(34)32(25)27)16-19-6-2-1-3-7-19/h1-13,23H,14-17H2,(H,29,33)(H2,28,35,36)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=72.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.66 g/mol  logS: -7.82214  SlogP: 2.62724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015857  Sterimol/B1: 3.27093  Sterimol/B2: 3.50968  Sterimol/B3: 3.71334
  Sterimol/B4: 9.67269  Sterimol/L: 26.9129 
 
 Surface and Volume Properties
  Accessible surface: 865.322  Positive charged surface: 488.53  Negative charged surface: 376.792  Volume: 488.25
  Hydrophobic surface: 599.488  Hydrophilic surface: 265.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00898999
CHEMDIV-ZINC02964463