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ASINEX-ZINC04160453

 MMsINC code: MMs00311904
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCN1CCOCC1)NCC
InChI:   InChI=1/C20H26N4O4S/c1-2-21-20(29)24(4-3-23-5-7-26-8-6-23)12-15-9-14-10-17-18(28-13-27-17)11-16(14)22-19(15)25/h9-11H,2-8,12-13H2,1H3,(H,21,29)(H,22,25)

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Potential Energy
Epot(MMFF94)=94.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -4.05784  SlogP: 1.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107547  Sterimol/B1: 2.21272  Sterimol/B2: 2.67118  Sterimol/B3: 5.19257
  Sterimol/B4: 10.3222  Sterimol/L: 16.5343 
 
 Surface and Volume Properties
  Accessible surface: 651.082  Positive charged surface: 475.333  Negative charged surface: 175.749  Volume: 384.375
  Hydrophobic surface: 456.388  Hydrophilic surface: 194.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00311905
ASINEX-ZINC04160453