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CHEMSTAR-ZINC02134699

 MMsINC code: MMs01080348
Type: Neutral
Formula: C25H21N3O5S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1ccc(NC(=O)c2ccc(cc2)-c2ccc
cc2)cc1
InChI:   InChI=1/C25H21N3O5S2/c26-34(30,31)23-14-12-22(13-15-23)28-35(32,33)24-16-10-21(11-17-24)27-25(29)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,28H,(H,27,29)(H2,26,30,31)

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Potential Energy
Epot(MMFF94)=93.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.591 g/mol  logS: -7.6697  SlogP: 4.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542387  Sterimol/B1: 3.53812  Sterimol/B2: 4.59039  Sterimol/B3: 4.95585
  Sterimol/B4: 7.41036  Sterimol/L: 21.9821 
 
 Surface and Volume Properties
  Accessible surface: 770.748  Positive charged surface: 363.458  Negative charged surface: 395.38  Volume: 439.875
  Hydrophobic surface: 522.356  Hydrophilic surface: 248.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01080349
CHEMSTAR-ZINC02134699