MMsINC Database Search


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MMsINC code: MMs03507074

Type: Neutral
Formula: C₁₄H₁₁ClO₃S

SMILES:

Clc1cc(ccc1C(=O)c1sccc1)C(C(O)=O)C

InChI:

InChI=1/C14H11ClO3S/c1-8(14(17)18)9-4-5-10(11(15)7-9)13(16)12-3-2-6-19-12/h2-8H,1H3,(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1353 kcal/mol

Physical Properties
Molecular Weight: 294.758 g/mol	logS: -4.23129	SlogP: 3.8206	Reactive groups: 0

Topological Properties
Globularity: 0.0815457	Sterimol/B1: 3.46272	Sterimol/B2: 3.80395	Sterimol/B3: 4.35501
Sterimol/B4: 4.98047	Sterimol/L: 14.5454

Surface and Volume Properties
Accessible surface: 487.966	Positive charged surface: 219.737	Negative charged surface: 268.229	Volume: 254.625
Hydrophobic surface: 350.393	Hydrophilic surface: 137.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03507075
PUBCHEM-ZINC06037080