MMsINC Database Search


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MMsINC code: MMs00062320

Type: Neutral
Formula: C₁₇H₁₄ClNO₂S

SMILES:

Clc1cccc(NS(=O)(=O)c2cc3c(cc2)cccc3)c1C

InChI:

InChI=1/C17H14ClNO2S/c1-12-16(18)7-4-8-17(12)19-22(20,21)15-10-9-13-5-2-3-6-14(13)11-15/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3004 kcal/mol

Physical Properties
Molecular Weight: 331.823 g/mol	logS: -5.81936	SlogP: 4.60242	Reactive groups: 0

Topological Properties
Globularity: 0.238642	Sterimol/B1: 3.07586	Sterimol/B2: 4.0789	Sterimol/B3: 5.98294
Sterimol/B4: 6.54237	Sterimol/L: 12.6916

Surface and Volume Properties
Accessible surface: 517.554	Positive charged surface: 227.934	Negative charged surface: 278.503	Volume: 289.5
Hydrophobic surface: 444.358	Hydrophilic surface: 73.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.