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CHEMDIV-ZINC06697405

 MMsINC code: MMs00999164
Type: Neutral
Formula: C18H17ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)C)ccc1
InChI:   InChI=1/C18H17ClN4OS/c1-23-6-5-14-10(9-23)7-13-15(20)16(25-18(13)22-14)17(24)21-12-4-2-3-11(19)8-12/h2-4,7-8H,5-6,9,20H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=78.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.88 g/mol  logS: -5.17799  SlogP: 4.03847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132437  Sterimol/B1: 2.93238  Sterimol/B2: 3.087  Sterimol/B3: 3.69496
  Sterimol/B4: 5.19057  Sterimol/L: 19.5883 
 
 Surface and Volume Properties
  Accessible surface: 598.155  Positive charged surface: 353.434  Negative charged surface: 239.85  Volume: 327.25
  Hydrophobic surface: 492.723  Hydrophilic surface: 105.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00999165
CHEMDIV-ZINC06697405