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IFLAB-ZINC02722899

 MMsINC code: MMs02002226
Type: Neutral
Formula: C15H15N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCCOC
InChI:   InChI=1/C15H15N3O3S/c1-9-4-3-6-18-12(9)17-14-10(15(18)20)8-11(22-14)13(19)16-5-7-21-2/h3-4,6,8H,5,7H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=48.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.43634  SlogP: 2.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130107  Sterimol/B1: 1.97627  Sterimol/B2: 2.56392  Sterimol/B3: 3.28165
  Sterimol/B4: 7.46899  Sterimol/L: 17.5134 
 
 Surface and Volume Properties
  Accessible surface: 559.858  Positive charged surface: 346.453  Negative charged surface: 213.405  Volume: 284.125
  Hydrophobic surface: 456.504  Hydrophilic surface: 103.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.