MMsINC Database Search


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MMsINC code: MMs01014752

Type: Neutral
Formula: C₁₅H₁₀ClNO₃S

SMILES:

Clc1ccc(S(=O)c2c3c([nH]c2C(O)=O)cccc3)cc1

InChI:

InChI=1/C15H10ClNO3S/c16-9-5-7-10(8-6-9)21(20)14-11-3-1-2-4-12(11)17-13(14)15(18)19/h1-8,17H,(H,18,19)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4824 kcal/mol

Physical Properties
Molecular Weight: 319.768 g/mol	logS: -4.64542	SlogP: 3.6862	Reactive groups: 0

Topological Properties
Globularity: 0.130676	Sterimol/B1: 2.51896	Sterimol/B2: 4.1097	Sterimol/B3: 4.2936
Sterimol/B4: 8.42771	Sterimol/L: 13.4015

Surface and Volume Properties
Accessible surface: 493.072	Positive charged surface: 225.548	Negative charged surface: 263.371	Volume: 267.875
Hydrophobic surface: 345.566	Hydrophilic surface: 147.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01014753
CHEMDIV-ZINC06751686