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IBS-ZINC02215059

 MMsINC code: MMs01805305
Type: Neutral
Formula: C14H20N4O3S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)NCCCN2CCCC2=O)cc1
InChI:   InChI=1/C14H20N4O3S2/c15-23(20,21)12-6-4-11(5-7-12)17-14(22)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H2,15,20,21)(H2,16,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.471 g/mol  logS: -3.37232  SlogP: 0.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303728  Sterimol/B1: 2.80958  Sterimol/B2: 3.24514  Sterimol/B3: 3.85795
  Sterimol/B4: 4.85983  Sterimol/L: 20.1056 
 
 Surface and Volume Properties
  Accessible surface: 608.495  Positive charged surface: 378.837  Negative charged surface: 229.658  Volume: 311.25
  Hydrophobic surface: 348.363  Hydrophilic surface: 260.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01805306
IBS-ZINC02215059