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IBS-ZINC02422363

 MMsINC code: MMs01858900
Type: Ionized
Formula: C18H25N2O5S-
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C18H26N2O5S/c1-12(2)16(18(22)23)19-17(21)14-8-10-20(11-9-14)26(24,25)15-6-4-13(3)5-7-15/h4-7,12,14,16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.473 g/mol  logS: -3.24083  SlogP: 0.28642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134103  Sterimol/B1: 1.969  Sterimol/B2: 3.84328  Sterimol/B3: 4.0144
  Sterimol/B4: 8.86662  Sterimol/L: 14.2213 
 
 Surface and Volume Properties
  Accessible surface: 614.216  Positive charged surface: 370.707  Negative charged surface: 243.508  Volume: 354.875
  Hydrophobic surface: 421.845  Hydrophilic surface: 192.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01858899
IBS-ZINC02422363