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OTAVA-ZINC00958418

 MMsINC code: MMs02558339
Type: Neutral
Formula: C26H25N3O4S
SMILES:   s1c2N=CN(C(C(OCc3ccccc3)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C26H25N3O4S/c1-15-10-11-20(16(2)12-15)28-23(30)22-17(3)21-24(34-22)27-14-29(25(21)31)18(4)26(32)33-13-19-8-6-5-7-9-19/h5-12,14,18H,13H2,1-4H3,(H,28,30)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=104.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -7.3678  SlogP: 5.43956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216206  Sterimol/B1: 3.21146  Sterimol/B2: 3.26196  Sterimol/B3: 4.42466
  Sterimol/B4: 5.76664  Sterimol/L: 25.4235 
 
 Surface and Volume Properties
  Accessible surface: 793.142  Positive charged surface: 451.248  Negative charged surface: 341.894  Volume: 444
  Hydrophobic surface: 662.388  Hydrophilic surface: 130.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.