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CHEMDIV-ZINC06752363

 MMsINC code: MMs01015550
Type: Neutral
Formula: C17H17ClN4OS
SMILES:   Clc1cc(NC(=O)C(Sc2[nH]c3c(n2)cncc3)CC)ccc1C
InChI:   InChI=1/C17H17ClN4OS/c1-3-15(16(23)20-11-5-4-10(2)12(18)8-11)24-17-21-13-6-7-19-9-14(13)22-17/h4-9,15H,3H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.869 g/mol  logS: -5.58975  SlogP: 4.42912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121889  Sterimol/B1: 2.53234  Sterimol/B2: 3.4837  Sterimol/B3: 5.17943
  Sterimol/B4: 11.0912  Sterimol/L: 14.6061 
 
 Surface and Volume Properties
  Accessible surface: 604.157  Positive charged surface: 360.715  Negative charged surface: 243.442  Volume: 323.5
  Hydrophobic surface: 469.419  Hydrophilic surface: 134.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01015551
CHEMDIV-ZINC06752363