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IFLAB-ZINC00135352

 MMsINC code: MMs01974841
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(O)=O)n1CC(C)=C
InChI:   InChI=1/C14H14ClN3O2S/c1-9(2)7-18-13(10-3-5-11(15)6-4-10)16-17-14(18)21-8-12(19)20/h3-6H,1,7-8H2,2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=75.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -5.4295  SlogP: 3.6177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390166  Sterimol/B1: 2.21992  Sterimol/B2: 2.74148  Sterimol/B3: 4.15135
  Sterimol/B4: 7.12828  Sterimol/L: 17.4712 
 
 Surface and Volume Properties
  Accessible surface: 521.826  Positive charged surface: 252.338  Negative charged surface: 269.488  Volume: 285.625
  Hydrophobic surface: 321.71  Hydrophilic surface: 200.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01974842
IFLAB-ZINC00135352