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PUBCHEM-ZINC06520190

 MMsINC code: MMs03778702
Type: Neutral
Formula: C17H20ClN3O4S
SMILES:   ClCCC(=O)NCCOCN1C(Sc2ccccc2)=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H20ClN3O4S/c1-12-15(23)20-17(24)21(11-25-10-9-19-14(22)7-8-18)16(12)26-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,22)(H,20,23,24)

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Potential Energy
Epot(MMFF94)=22.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.883 g/mol  logS: -4.16242  SlogP: 2.2812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102598  Sterimol/B1: 2.34102  Sterimol/B2: 3.45174  Sterimol/B3: 6.35236
  Sterimol/B4: 7.40176  Sterimol/L: 18.1102 
 
 Surface and Volume Properties
  Accessible surface: 638.745  Positive charged surface: 358.748  Negative charged surface: 279.998  Volume: 348.375
  Hydrophobic surface: 391.855  Hydrophilic surface: 246.89
 
 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.