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IBS-ZINC01258747

 MMsINC code: MMs01764760
Type: Ionized
Formula: C18H14ClN2O5S-
SMILES:   Clc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)C)c1ccc(S(=O)([O-])=[NH])cc
1
InChI:   InChI=1/C18H14ClN2O5S/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)13-6-8-14(9-7-13)27(20,25)26/h2-9,15-16H,1H3,(H-,20,25,26)/q-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.838 g/mol  logS: -4.80955  SlogP: 2.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124241  Sterimol/B1: 3.75267  Sterimol/B2: 3.96767  Sterimol/B3: 5.25336
  Sterimol/B4: 7.47125  Sterimol/L: 15.2242 
 
 Surface and Volume Properties
  Accessible surface: 591.571  Positive charged surface: 235.054  Negative charged surface: 356.517  Volume: 333.5
  Hydrophobic surface: 381.501  Hydrophilic surface: 210.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01764755
IBS-ZINC01258747