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PUBCHEM-ZINC01025311

 MMsINC code: MMs02759567
Type: Neutral
Formula: C18H18N4O3S
SMILES:   S(CC=1NC(=O)NC=1C(OCC)=O)c1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C18H18N4O3S/c1-3-25-16(23)15-14(20-17(24)22-15)10-26-18-19-11(2)9-13(21-18)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H2,20,22,24)

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Potential Energy
Epot(MMFF94)=57.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -6.15438  SlogP: 2.63162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129984  Sterimol/B1: 2.52706  Sterimol/B2: 2.92332  Sterimol/B3: 7.03821
  Sterimol/B4: 8.42032  Sterimol/L: 18.3531 
 
 Surface and Volume Properties
  Accessible surface: 664.483  Positive charged surface: 400.866  Negative charged surface: 257.972  Volume: 337.625
  Hydrophobic surface: 431.436  Hydrophilic surface: 233.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.