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OTAVA-ZINC06163896

 MMsINC code: MMs02608174
Type: Neutral
Formula: C27H30N2O9S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)C(N1C(=O)c2c(cccc
2)C1=O)CC(C)C
InChI:   InChI=1/C27H30N2O9S/c1-6-36-26(34)20-15(5)21(27(35)37-7-2)39-22(20)28-19(30)13-38-25(33)18(12-14(3)4)29-23(31)16-10-8-9-11-17(16)24(29)32/h8-11,14,18H,6-7,12-13H2,1-5H3,(H,28,30)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.608 g/mol  logS: -7.59503  SlogP: 3.60252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425777  Sterimol/B1: 2.5656  Sterimol/B2: 2.92268  Sterimol/B3: 5.7309
  Sterimol/B4: 13.4184  Sterimol/L: 21.0711 
 
 Surface and Volume Properties
  Accessible surface: 912.079  Positive charged surface: 553.563  Negative charged surface: 358.516  Volume: 503.25
  Hydrophobic surface: 645.15  Hydrophilic surface: 266.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.