MMsINC Database Search


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MMsINC code: MMs00071069

Type: Ionized
Formula: C₁₀H₉ClNO₂S-

SMILES:

Clc1ccccc1C1SCC(N1)C(=O)[O-]

InChI:

InChI=1/C10H10ClNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/p-1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8901 kcal/mol

Physical Properties
Molecular Weight: 242.706 g/mol	logS: -3.13741	SlogP: 0.889	Reactive groups: 0

Topological Properties
Globularity: 0.0904391	Sterimol/B1: 2.55568	Sterimol/B2: 3.31583	Sterimol/B3: 3.78851
Sterimol/B4: 6.50913	Sterimol/L: 12.5775

Surface and Volume Properties
Accessible surface: 409.628	Positive charged surface: 168.862	Negative charged surface: 240.767	Volume: 202.375
Hydrophobic surface: 272.377	Hydrophilic surface: 137.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00071068
ASINEX-ZINC00080579