MMsINC Database Search


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MMsINC code: MMs02125117

Type: Ionized
Formula: C₁₇H₁₃Cl₂O₃S-

SMILES:

Clc1ccc(cc1)C(=O)CC(SCc1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C17H14Cl2O3S/c18-13-5-1-11(2-6-13)10-23-16(17(21)22)9-15(20)12-3-7-14(19)8-4-12/h1-8,16H,9-10H2,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8791 kcal/mol

Physical Properties
Molecular Weight: 368.26 g/mol	logS: -6.05636	SlogP: 3.8845	Reactive groups: 0

Topological Properties
Globularity: 0.0622966	Sterimol/B1: 2.73875	Sterimol/B2: 4.26013	Sterimol/B3: 4.97287
Sterimol/B4: 5.124	Sterimol/L: 18.7952

Surface and Volume Properties
Accessible surface: 602.848	Positive charged surface: 230.322	Negative charged surface: 372.526	Volume: 316.5
Hydrophobic surface: 474.44	Hydrophilic surface: 128.408

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

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Parent related molecule:

MMs02125116
KEYORGANICS-ZINC04118453