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MICROSOURCE-ZINC00601305

 MMsINC code: MMs02187757
Type: Neutral
Formula: C16H16ClN3O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(=O)NN1c2c(CC1C)cccc2
InChI:   InChI=1/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.841 g/mol  logS: -4.59972  SlogP: 2.08337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742443  Sterimol/B1: 2.16084  Sterimol/B2: 3.71304  Sterimol/B3: 4.05741
  Sterimol/B4: 8.00548  Sterimol/L: 15.776 
 
 Surface and Volume Properties
  Accessible surface: 576.329  Positive charged surface: 293.247  Negative charged surface: 283.082  Volume: 313.75
  Hydrophobic surface: 403.061  Hydrophilic surface: 173.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02187758
MICROSOURCE-ZINC00601305