MMsINC Database Search


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MMsINC code: MMs01727967

Type: Ionized
Formula: C₈H₄ClN₂O₄S-

SMILES:

Clc1cc2c(cc1S(=O)([O-])=[NH])C(=O)NC2=O

InChI:

InChI=1/C8H5ClN2O4S/c9-5-1-3-4(8(13)11-7(3)12)2-6(5)16(10,14)15/h1-2H,(H3,10,11,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0389 kcal/mol

Physical Properties
Molecular Weight: 259.649 g/mol	logS: -3.02601	SlogP: 0.1952	Reactive groups: 0

Topological Properties
Globularity: 0.037665	Sterimol/B1: 3.1835	Sterimol/B2: 3.20278	Sterimol/B3: 3.27551
Sterimol/B4: 5.6255	Sterimol/L: 11.3392

Surface and Volume Properties
Accessible surface: 382.772	Positive charged surface: 125.938	Negative charged surface: 256.834	Volume: 181.25
Hydrophobic surface: 140.557	Hydrophilic surface: 242.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01727966
FRINTON-ZINC02038342