MMsINC Database Search


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MMsINC code: MMs01364503

Type: Ionized
Formula: C₁₇H₁₇ClNO₄S-

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1cc(ccc1C)C)CC(=O)[O-]

InChI:

InChI=1/C17H18ClNO4S/c1-12-7-8-13(2)16(9-12)24(22,23)19(11-17(20)21)10-14-5-3-4-6-15(14)18/h3-9H,10-11H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9324 kcal/mol

Physical Properties
Molecular Weight: 366.845 g/mol	logS: -4.69131	SlogP: 2.16404	Reactive groups: 0

Topological Properties
Globularity: 0.143321	Sterimol/B1: 2.99339	Sterimol/B2: 3.88461	Sterimol/B3: 4.89062
Sterimol/B4: 7.01737	Sterimol/L: 15.1596

Surface and Volume Properties
Accessible surface: 547.897	Positive charged surface: 258.584	Negative charged surface: 289.313	Volume: 325.125
Hydrophobic surface: 445.86	Hydrophilic surface: 102.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01364502
ENAMINE-ZINC03311930