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CHEMDIV-ZINC06752371

 MMsINC code: MMs01015566
Type: Neutral
Formula: C17H17ClN4OS
SMILES:   Clc1cc(NC(=O)C(Sc2[nH]c3c(n2)cncc3)CC)c(cc1)C
InChI:   InChI=1/C17H17ClN4OS/c1-3-15(16(23)20-13-8-11(18)5-4-10(13)2)24-17-21-12-6-7-19-9-14(12)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)=76.2102 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: 0.196338  Sterimol/B1: 2.43067  Sterimol/B2: 3.6108  Sterimol/B3: 6.34188
  Sterimol/B4: 9.84602  Sterimol/L: 13.6705 
 
 Surface and Volume Properties
  Accessible surface: 597.596  Positive charged surface: 349.983  Negative charged surface: 247.613  Volume: 323.75
  Hydrophobic surface: 474.626  Hydrophilic surface: 122.97
 
 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


MMs01015567
CHEMDIV-ZINC06752371