MMsINC Database Search


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MMsINC code: MMs01269555

Type: Ionized
Formula: C₁₇H₁₅ClNO₅S-

SMILES:

Clc1ccc(cc1)C(NS(=O)(=O)c1ccc(cc1)C(=O)C)CC(=O)[O-]

InChI:

InChI=1/C17H16ClNO5S/c1-11(20)12-4-8-15(9-5-12)25(23,24)19-16(10-17(21)22)13-2-6-14(18)7-3-13/h2-9,16,19H,10H2,1H3,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2411 kcal/mol

Physical Properties
Molecular Weight: 380.828 g/mol	logS: -4.17553	SlogP: 1.7977	Reactive groups: 0

Topological Properties
Globularity: 0.169487	Sterimol/B1: 3.67514	Sterimol/B2: 4.50042	Sterimol/B3: 5.21908
Sterimol/B4: 5.70678	Sterimol/L: 15.3942

Surface and Volume Properties
Accessible surface: 534.636	Positive charged surface: 235.444	Negative charged surface: 299.191	Volume: 321.75
Hydrophobic surface: 345.901	Hydrophilic surface: 188.735

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

search links for this molecule:

Parent related molecule:

MMs01269554
ENAMINE-ZINC02641994