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IBS-ZINC02439085

 MMsINC code: MMs01864680
Type: Neutral
Formula: C19H13ClN4O2S
SMILES:   Clc1ccccc1CSc1nc2NC(=O)N(C(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C19H13ClN4O2S/c20-15-9-5-4-6-12(15)11-27-18-21-10-14-16(22-18)23-19(26)24(17(14)25)13-7-2-1-3-8-13/h1-10H,11H2,(H,21,22,23,26)

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Potential Energy
Epot(MMFF94)=48.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.858 g/mol  logS: -6.99522  SlogP: 4.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382575  Sterimol/B1: 3.06916  Sterimol/B2: 3.67446  Sterimol/B3: 4.70667
  Sterimol/B4: 4.95516  Sterimol/L: 20.769 
 
 Surface and Volume Properties
  Accessible surface: 631.749  Positive charged surface: 326.965  Negative charged surface: 304.784  Volume: 338.375
  Hydrophobic surface: 459.302  Hydrophilic surface: 172.447
 
 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.