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IBS-ZINC02127183

 MMsINC code: MMs01791765
Type: Ionized
Formula: C15H16N3O5S-
SMILES:   S(CCC(NC(=O)CN1C(=O)c2c(NC1=O)cccc2)C(=O)[O-])C
InChI:   InChI=1/C15H17N3O5S/c1-24-7-6-11(14(21)22)16-12(19)8-18-13(20)9-4-2-3-5-10(9)17-15(18)23/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,23)(H,21,22)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.375 g/mol  logS: -3.45442  SlogP: -0.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812666  Sterimol/B1: 2.40242  Sterimol/B2: 2.89477  Sterimol/B3: 4.53738
  Sterimol/B4: 9.03164  Sterimol/L: 15.3008 
 
 Surface and Volume Properties
  Accessible surface: 578.962  Positive charged surface: 309.884  Negative charged surface: 269.078  Volume: 306.375
  Hydrophobic surface: 328.421  Hydrophilic surface: 250.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01791764
IBS-ZINC02127183