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ASINEX-ZINC00891284

 MMsINC code: MMs00209505
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC1OCCC1)NCC
InChI:   InChI=1/C20H25N3O4S/c1-2-21-20(28)23(12-15-4-3-5-25-15)11-14-8-13-9-17-18(27-7-6-26-17)10-16(13)22-19(14)24/h8-10,15H,2-7,11-12H2,1H3,(H,21,28)(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -4.85799  SlogP: 2.1687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870227  Sterimol/B1: 2.38509  Sterimol/B2: 2.41375  Sterimol/B3: 5.86075
  Sterimol/B4: 9.10126  Sterimol/L: 17.0561 
 
 Surface and Volume Properties
  Accessible surface: 662.095  Positive charged surface: 496.966  Negative charged surface: 165.13  Volume: 372.75
  Hydrophobic surface: 515.278  Hydrophilic surface: 146.817
 
 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.