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ASINEX-ZINC00845796

 MMsINC code: MMs00189944
Type: Neutral
Formula: C21H17N3O6S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1oc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C21H17N3O6S/c1-3-29-20(26)17-12(2)22-21-23(18(17)13-7-5-4-6-8-13)19(25)15(31-21)11-14-9-10-16(30-14)24(27)28/h4-11,18H,3H2,1-2H3/b15-11-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=89.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.448 g/mol  logS: -7.17294  SlogP: 4.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721099  Sterimol/B1: 2.50785  Sterimol/B2: 4.71948  Sterimol/B3: 6.2807
  Sterimol/B4: 6.6873  Sterimol/L: 19.251 
 
 Surface and Volume Properties
  Accessible surface: 666.742  Positive charged surface: 347.797  Negative charged surface: 318.945  Volume: 380.125
  Hydrophobic surface: 442.629  Hydrophilic surface: 224.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.