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ASINEX-ZINC04160429

 MMsINC code: MMs00311877
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO)NCc1ccccc1
InChI:   InChI=1/C21H21N3O4S/c25-7-6-24(21(29)22-11-14-4-2-1-3-5-14)12-16-8-15-9-18-19(28-13-27-18)10-17(15)23-20(16)26/h1-5,8-10,25H,6-7,11-13H2,(H,22,29)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.10662  SlogP: 2.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949738  Sterimol/B1: 2.30296  Sterimol/B2: 3.22314  Sterimol/B3: 6.70215
  Sterimol/B4: 7.80582  Sterimol/L: 19.1967 
 
 Surface and Volume Properties
  Accessible surface: 667.7  Positive charged surface: 439.041  Negative charged surface: 228.66  Volume: 373.25
  Hydrophobic surface: 462.856  Hydrophilic surface: 204.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.