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IBS-ZINC06669855

 MMsINC code: MMs01965226
Type: Neutral
Formula: C14H16N4O4S
SMILES:   s1cccc1C(=O)NCC(=O)NCC=1N(C)C(=O)N(C)C(=O)C=1
InChI:   InChI=1/C14H16N4O4S/c1-17-9(6-12(20)18(2)14(17)22)7-15-11(19)8-16-13(21)10-4-3-5-23-10/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.372 g/mol  logS: -2.41958  SlogP: 0.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388966  Sterimol/B1: 2.12239  Sterimol/B2: 2.32022  Sterimol/B3: 4.58578
  Sterimol/B4: 5.43315  Sterimol/L: 19.155 
 
 Surface and Volume Properties
  Accessible surface: 570.493  Positive charged surface: 339.781  Negative charged surface: 230.712  Volume: 292
  Hydrophobic surface: 393.958  Hydrophilic surface: 176.535
 
 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: no related molecules available.