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OTAVA-ZINC02889064

 MMsINC code: MMs02581186
Type: Neutral
Formula: C28H27N3O4S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)NC(Cc1ccccc1)C(O)=O)N(C2=O)c1ccccc
1)C
InChI:   InChI=1/C28H27N3O4S2/c1-17-12-13-20-22(14-17)37-25-24(20)26(33)31(19-10-6-3-7-11-19)28(30-25)36-16-23(32)29-21(27(34)35)15-18-8-4-2-5-9-18/h2-11,17,21H,12-16H2,1H3,(H,29,32)(H,34,35)/t17-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=113.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.673 g/mol  logS: -8.52398  SlogP: 5.06601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926203  Sterimol/B1: 2.50813  Sterimol/B2: 5.02862  Sterimol/B3: 5.56389
  Sterimol/B4: 11.5513  Sterimol/L: 19.6804 
 
 Surface and Volume Properties
  Accessible surface: 835.436  Positive charged surface: 497.431  Negative charged surface: 338.005  Volume: 486.875
  Hydrophobic surface: 649.581  Hydrophilic surface: 185.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02581187
OTAVA-ZINC02889064