MMsINC Database Search


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MMsINC code: MMs03882195

Type: Ionized
Formula: C₁₇H₁₃Cl₂O₃S-

SMILES:

Clc1cc(ccc1Cl)C(SCC(=O)[O-])CC(=O)c1ccccc1

InChI:

InChI=1/C17H14Cl2O3S/c18-13-7-6-12(8-14(13)19)16(23-10-17(21)22)9-15(20)11-4-2-1-3-5-11/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)=75.4117 kcal/mol

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

Topological Properties
Globularity: 0.0982302	Sterimol/B1: 4.04555	Sterimol/B2: 4.06938	Sterimol/B3: 4.6636
Sterimol/B4: 7.45413	Sterimol/L: 15.8

Surface and Volume Properties
Accessible surface: 589.194	Positive charged surface: 223.234	Negative charged surface: 365.96	Volume: 316
Hydrophobic surface: 444.019	Hydrophilic surface: 145.175

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:

MMs03882194
PUBCHEM-ZINC06863983