MMsINC Database Search


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MMsINC code: MMs02221895

Type: Neutral
Formula: C₈H₁₀ClNO₃S

SMILES:

Clc1ccc(NC(S(O)(=O)=O)C)cc1

InChI:

InChI=1/C8H10ClNO3S/c1-6(14(11,12)13)10-8-4-2-7(9)3-5-8/h2-6,10H,1H3,(H,11,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8308 kcal/mol

Physical Properties
Molecular Weight: 235.691 g/mol	logS: -2.14412	SlogP: 1.42	Reactive groups: 0

Topological Properties
Globularity: 0.117662	Sterimol/B1: 2.27385	Sterimol/B2: 2.57303	Sterimol/B3: 4.67441
Sterimol/B4: 4.88032	Sterimol/L: 12.5595

Surface and Volume Properties
Accessible surface: 405.24	Positive charged surface: 179.994	Negative charged surface: 225.245	Volume: 188
Hydrophobic surface: 261.836	Hydrophilic surface: 143.404

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02221896
NCID-ZINC01559041