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ENAMINE-ZINC03300697

 MMsINC code: MMs01358390
Type: Ionized
Formula: C17H25N2O5S-
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C17H26N2O5S/c1-5-19(6-2)25(23,24)14-9-7-8-13(11-14)16(20)18-15(17(21)22)10-12(3)4/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,18,20)(H,21,22)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.462 g/mol  logS: -3.9147  SlogP: 0.6115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965836  Sterimol/B1: 2.98357  Sterimol/B2: 4.4932  Sterimol/B3: 4.6859
  Sterimol/B4: 6.42114  Sterimol/L: 17.3113 
 
 Surface and Volume Properties
  Accessible surface: 619.41  Positive charged surface: 360.17  Negative charged surface: 259.24  Volume: 350.5
  Hydrophobic surface: 381.253  Hydrophilic surface: 238.157
 
 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:


MMs01358389
ENAMINE-ZINC03300697