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ASINEX-ZINC01366119

 MMsINC code: MMs00248844
Type: Neutral
Formula: C23H23N3O5S2
SMILES:   s1c(C)c(nc1NC(=O)C(OC(=O)C)c1ccccc1)-c1cc2CCN(S(=O)(=O)C)c2c
c1
InChI:   InChI=1/C23H23N3O5S2/c1-14-20(18-9-10-19-17(13-18)11-12-26(19)33(3,29)30)24-23(32-14)25-22(28)21(31-15(2)27)16-7-5-4-6-8-16/h4-10,13,21H,11-12H2,1-3H3,(H,24,25,28)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=107.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.585 g/mol  logS: -6.04777  SlogP: 3.77899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407043  Sterimol/B1: 2.2402  Sterimol/B2: 3.02391  Sterimol/B3: 5.21823
  Sterimol/B4: 9.07016  Sterimol/L: 21.4077 
 
 Surface and Volume Properties
  Accessible surface: 758.459  Positive charged surface: 424.411  Negative charged surface: 334.048  Volume: 428.25
  Hydrophobic surface: 606.288  Hydrophilic surface: 152.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.