MMsINC Database Search


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MMsINC code: MMs01346359

Type: Neutral
Formula: C₁₂H₁₂Cl₂NO₃S-

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CCSC)C(=O)[O-]

InChI:

InChI=1/C12H13Cl2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1827 kcal/mol

Physical Properties
Molecular Weight: 321.204 g/mol	logS: -4.44953	SlogP: 1.5948	Reactive groups: 0

Topological Properties
Globularity: 0.13919	Sterimol/B1: 2.10312	Sterimol/B2: 3.97024	Sterimol/B3: 4.95742
Sterimol/B4: 8.50282	Sterimol/L: 14.4611

Surface and Volume Properties
Accessible surface: 527.265	Positive charged surface: 201.946	Negative charged surface: 325.319	Volume: 266.125
Hydrophobic surface: 376.455	Hydrophilic surface: 150.81

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

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Ions/Tautomers related molecules

MMs01346360
ENAMINE-ZINC03278059