MMsINC Database Search


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MMsINC code: MMs02856508

Type: Ionized
Formula: C₁₅H₁₀ClO₂S-

SMILES:

ClC=1CCC=2Sc3c(cccc3)C(=CC=2C=1)C(=O)[O-]

InChI:

InChI=1/C15H11ClO2S/c16-10-5-6-13-9(7-10)8-12(15(17)18)11-3-1-2-4-14(11)19-13/h1-4,7-8H,5-6H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1521 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -5.13067	SlogP: 3.2051	Reactive groups: 0

Topological Properties
Globularity: 0.132999	Sterimol/B1: 2.82824	Sterimol/B2: 3.58797	Sterimol/B3: 5.22231
Sterimol/B4: 6.79086	Sterimol/L: 12.4767

Surface and Volume Properties
Accessible surface: 474.424	Positive charged surface: 200.241	Negative charged surface: 271.018	Volume: 253.25
Hydrophobic surface: 356.971	Hydrophilic surface: 117.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02856507
PUBCHEM-ZINC02021213