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MMsINC code: MMs01000330

Type: Ionized
Formula: C₁₃H₁₂Cl₂NO₃S-

SMILES:

Clc1cc(ccc1Cl)CNC(=O)C1SC(CC1)C(=O)[O-]

InChI:

InChI=1/C13H13Cl2NO3S/c14-8-2-1-7(5-9(8)15)6-16-12(17)10-3-4-11(20-10)13(18)19/h1-2,5,10-11H,3-4,6H2,(H,16,17)(H,18,19)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1217 kcal/mol

Physical Properties
Molecular Weight: 333.215 g/mol	logS: -4.80014	SlogP: 1.8901	Reactive groups: 0

Topological Properties
Globularity: 0.0812816	Sterimol/B1: 2.69798	Sterimol/B2: 3.93254	Sterimol/B3: 4.77588
Sterimol/B4: 5.40026	Sterimol/L: 15.5289

Surface and Volume Properties
Accessible surface: 533.68	Positive charged surface: 230.9	Negative charged surface: 302.78	Volume: 272.375
Hydrophobic surface: 370.064	Hydrophilic surface: 163.616

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:

MMs01000329
CHEMDIV-ZINC06720812