MMsINC Database Search


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MMsINC code: MMs02298697

Type: Ionized
Formula: C₁₇H₁₃Cl₂O₃S-

SMILES:

Clc1ccc(cc1)C(=O)CC(SCC(=O)[O-])c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl2O3S/c18-13-5-1-11(2-6-13)15(20)9-16(23-10-17(21)22)12-3-7-14(19)8-4-12/h1-8,16H,9-10H2,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8756 kcal/mol

Physical Properties
Molecular Weight: 368.26 g/mol	logS: -6.05636	SlogP: 3.8861	Reactive groups: 0

Topological Properties
Globularity: 0.15294	Sterimol/B1: 2.64482	Sterimol/B2: 5.08088	Sterimol/B3: 5.52352
Sterimol/B4: 8.43569	Sterimol/L: 15.3368

Surface and Volume Properties
Accessible surface: 599.969	Positive charged surface: 221.135	Negative charged surface: 378.834	Volume: 316.25
Hydrophobic surface: 456.783	Hydrophilic surface: 143.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02298696
NCID-ZINC01661710