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IFLAB-ZINC04078716

 MMsINC code: MMs02013842
Type: Neutral
Formula: C15H11Cl2N3O3S
SMILES:   Clc1cc(ccc1Cl)-c1nc(sc1)NC(=O)CN1C(=O)CCC1=O
InChI:   InChI=1/C15H11Cl2N3O3S/c16-9-2-1-8(5-10(9)17)11-7-24-15(18-11)19-12(21)6-20-13(22)3-4-14(20)23/h1-2,5,7H,3-4,6H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=38.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.243 g/mol  logS: -5.28867  SlogP: 3.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259128  Sterimol/B1: 2.78912  Sterimol/B2: 3.99578  Sterimol/B3: 3.99836
  Sterimol/B4: 5.40352  Sterimol/L: 19.0609 
 
 Surface and Volume Properties
  Accessible surface: 586.779  Positive charged surface: 255.278  Negative charged surface: 331.501  Volume: 311.5
  Hydrophobic surface: 440.297  Hydrophilic surface: 146.482
 
 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.