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ASINEX-ZINC00891280

 MMsINC code: MMs00209502
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC1OCCC1)NC
InChI:   InChI=1/C19H23N3O4S/c1-20-19(27)22(11-14-3-2-4-24-14)10-13-7-12-8-16-17(26-6-5-25-16)9-15(12)21-18(13)23/h7-9,14H,2-6,10-11H2,1H3,(H,20,27)(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -4.53078  SlogP: 1.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161533  Sterimol/B1: 2.77211  Sterimol/B2: 2.92086  Sterimol/B3: 6.37343
  Sterimol/B4: 8.11026  Sterimol/L: 14.9114 
 
 Surface and Volume Properties
  Accessible surface: 611.589  Positive charged surface: 467.06  Negative charged surface: 144.529  Volume: 355.125
  Hydrophobic surface: 481.693  Hydrophilic surface: 129.896
 
 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.