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ASINEX-ZINC00864194

 MMsINC code: MMs00198640
Type: Neutral
Formula: C21H25N3O5S
SMILES:   S(=O)(=O)(N(CC(O)CN1C(=O)C(NC1=O)(C)C)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C21H25N3O5S/c1-15-8-7-9-16(12-15)24(30(28,29)18-10-5-4-6-11-18)14-17(25)13-23-19(26)21(2,3)22-20(23)27/h4-12,17,25H,13-14H2,1-3H3,(H,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -4.49205  SlogP: 1.88162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105258  Sterimol/B1: 2.14927  Sterimol/B2: 2.61301  Sterimol/B3: 5.96244
  Sterimol/B4: 9.96177  Sterimol/L: 16.9875 
 
 Surface and Volume Properties
  Accessible surface: 680.198  Positive charged surface: 401.891  Negative charged surface: 278.307  Volume: 393.75
  Hydrophobic surface: 494.553  Hydrophilic surface: 185.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.