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ASINEX-ZINC00890797

 MMsINC code: MMs00209367
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC1OCCC1)NCC(C)C
InChI:   InChI=1/C21H27N3O4S/c1-13(2)9-22-21(29)24(11-16-4-3-5-26-16)10-15-6-14-7-18-19(28-12-27-18)8-17(14)23-20(15)25/h6-8,13,16H,3-5,9-12H2,1-2H3,(H,22,29)(H,23,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -4.96703  SlogP: 2.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105665  Sterimol/B1: 2.2747  Sterimol/B2: 3.23562  Sterimol/B3: 6.77505
  Sterimol/B4: 8.98639  Sterimol/L: 18.0291 
 
 Surface and Volume Properties
  Accessible surface: 685.729  Positive charged surface: 493.022  Negative charged surface: 192.707  Volume: 392.625
  Hydrophobic surface: 489.592  Hydrophilic surface: 196.137
 
 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.