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ASINEX-ZINC04387022

 MMsINC code: MMs00331866
Type: Neutral
Formula: C14H13N3O3S
SMILES:   S(C)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)N=1
InChI:   InChI=1/C14H13N3O3S/c1-21-14-16-12-11(13(20)17-14)9(6-10(19)15-12)7-2-4-8(18)5-3-7/h2-5,9,18H,6H2,1H3,(H2,15,16,17,19,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=8.12558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.342 g/mol  logS: -3.6241  SlogP: 1.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246114  Sterimol/B1: 3.29775  Sterimol/B2: 3.7324  Sterimol/B3: 5.46332
  Sterimol/B4: 6.03174  Sterimol/L: 14.0024 
 
 Surface and Volume Properties
  Accessible surface: 495.75  Positive charged surface: 279.525  Negative charged surface: 216.224  Volume: 256.25
  Hydrophobic surface: 254.426  Hydrophilic surface: 241.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.