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CHEMDIV-ZINC04057197

 MMsINC code: MMs00924400
Type: Neutral
Formula: C19H18ClN5O2S
SMILES:   Clc1ccc(nc1)NC(=O)C(SC1=NC(=O)C=C(N)N1c1ccccc1)CC
InChI:   InChI=1/C19H18ClN5O2S/c1-2-14(18(27)23-16-9-8-12(20)11-22-16)28-19-24-17(26)10-15(21)25(19)13-6-4-3-5-7-13/h3-11,14H,2,21H2,1H3,(H,22,23,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.905 g/mol  logS: -5.79125  SlogP: 3.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142999  Sterimol/B1: 2.49772  Sterimol/B2: 3.78368  Sterimol/B3: 5.20863
  Sterimol/B4: 9.19829  Sterimol/L: 16.7758 
 
 Surface and Volume Properties
  Accessible surface: 658.184  Positive charged surface: 371.767  Negative charged surface: 286.417  Volume: 364.375
  Hydrophobic surface: 481.561  Hydrophilic surface: 176.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.