MMsINC Database Search


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MMsINC code: MMs00501990

Type: Neutral
Formula: C₁₄H₁₁ClO₂S

SMILES:

Clc1ccc(cc1)CSc1ccccc1C(O)=O

InChI:

InChI=1/C14H11ClO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1533 kcal/mol

Physical Properties
Molecular Weight: 278.759 g/mol	logS: -4.87787	SlogP: 4.5969	Reactive groups: 0

Topological Properties
Globularity: 0.0715882	Sterimol/B1: 3.33675	Sterimol/B2: 3.61611	Sterimol/B3: 3.6211
Sterimol/B4: 6.48261	Sterimol/L: 15.414

Surface and Volume Properties
Accessible surface: 492.255	Positive charged surface: 228.757	Negative charged surface: 263.498	Volume: 247.25
Hydrophobic surface: 381.816	Hydrophilic surface: 110.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00501991
CHEMBLOCK-ZINC00170218