MMsINC Database Search


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MMsINC code: MMs01360071

Type: Ionized
Formula: C₁₅H₁₁ClNO₆S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(OC)=O)C(=O)[O-]

InChI:

InChI=1/C15H12ClNO6S/c1-23-15(20)9-2-5-11(6-3-9)17-24(21,22)13-8-10(14(18)19)4-7-12(13)16/h2-8,17H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8883 kcal/mol

Physical Properties
Molecular Weight: 368.773 g/mol	logS: -4.39259	SlogP: 1.2909	Reactive groups: 0

Topological Properties
Globularity: 0.184599	Sterimol/B1: 4.48067	Sterimol/B2: 4.52258	Sterimol/B3: 4.57263
Sterimol/B4: 6.26001	Sterimol/L: 13.1685

Surface and Volume Properties
Accessible surface: 544.486	Positive charged surface: 252.635	Negative charged surface: 291.851	Volume: 295.25
Hydrophobic surface: 336.693	Hydrophilic surface: 207.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01360070
ENAMINE-ZINC03304033