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ASINEX-ZINC04133290

 MMsINC code: MMs00309031
Type: Neutral
Formula: C21H29N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)NCCCOC
InChI:   InChI=1/C21H29N3O4S/c1-26-9-4-8-22-21(29)24(14-18-5-3-10-28-18)13-16-11-15-12-17(27-2)6-7-19(15)23-20(16)25/h6-7,11-12,18H,3-5,8-10,13-14H2,1-2H3,(H,22,29)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -4.67597  SlogP: 2.4227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835593  Sterimol/B1: 2.52183  Sterimol/B2: 2.58847  Sterimol/B3: 6.18494
  Sterimol/B4: 9.92277  Sterimol/L: 20.4101 
 
 Surface and Volume Properties
  Accessible surface: 721.762  Positive charged surface: 564.865  Negative charged surface: 156.898  Volume: 400.75
  Hydrophobic surface: 597.816  Hydrophilic surface: 123.946
 
 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.