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IFLAB-ZINC04063088

 MMsINC code: MMs02011516
Type: Neutral
Formula: C19H13ClN4OS
SMILES:   Clc1ncc(cc1)C(=O)Nc1cccc(-c2sc3ncccc3n2)c1C
InChI:   InChI=1/C19H13ClN4OS/c1-11-13(18-24-15-6-3-9-21-19(15)26-18)4-2-5-14(11)23-17(25)12-7-8-16(20)22-10-12/h2-10H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=113.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.859 g/mol  logS: -6.17988  SlogP: 4.96742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190087  Sterimol/B1: 2.98607  Sterimol/B2: 3.41436  Sterimol/B3: 4.31114
  Sterimol/B4: 6.76822  Sterimol/L: 19.3818 
 
 Surface and Volume Properties
  Accessible surface: 606.293  Positive charged surface: 302.739  Negative charged surface: 303.554  Volume: 332
  Hydrophobic surface: 509.471  Hydrophilic surface: 96.822
 
 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.