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ASINEX-ZINC00878952

 MMsINC code: MMs00204959
Type: Neutral
Formula: C20H27N3O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC1OCCC1)NCC
InChI:   InChI=1/C20H27N3O2S/c1-4-21-20(26)23(12-17-6-5-7-25-17)11-16-10-15-8-13(2)14(3)9-18(15)22-19(16)24/h8-10,17H,4-7,11-12H2,1-3H3,(H,21,26)(H,22,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=76.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.55623  SlogP: 3.01434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175962  Sterimol/B1: 2.83677  Sterimol/B2: 2.90162  Sterimol/B3: 6.48389
  Sterimol/B4: 7.69768  Sterimol/L: 15.4434 
 
 Surface and Volume Properties
  Accessible surface: 618.504  Positive charged surface: 425.733  Negative charged surface: 192.771  Volume: 366.25
  Hydrophobic surface: 490.748  Hydrophilic surface: 127.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.