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CHEMDIV-ZINC02925854

 MMsINC code: MMs00892296
Type: Neutral
Formula: C19H21ClN4O2S
SMILES:   Clc1cc(NC(=O)c2sc3ncnc(N(CC)CC)c3c2C)ccc1OC
InChI:   InChI=1/C19H21ClN4O2S/c1-5-24(6-2)17-15-11(3)16(27-19(15)22-10-21-17)18(25)23-12-7-8-14(26-4)13(20)9-12/h7-10H,5-6H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=136.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.922 g/mol  logS: -6.51381  SlogP: 4.76022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555474  Sterimol/B1: 2.6447  Sterimol/B2: 2.66476  Sterimol/B3: 5.72748
  Sterimol/B4: 7.80021  Sterimol/L: 18.1217 
 
 Surface and Volume Properties
  Accessible surface: 639.202  Positive charged surface: 393.395  Negative charged surface: 244.4  Volume: 365.75
  Hydrophobic surface: 486.646  Hydrophilic surface: 152.556
 
 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.