MMsINC Database Search


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MMsINC code: MMs01066360

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C17H15ClN2O3S/c1-12-10-17(23-20-12)14-4-8-16(9-5-14)24(21,22)19-11-13-2-6-15(18)7-3-13/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2946 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -5.07997	SlogP: 4.04832	Reactive groups: 0

Topological Properties
Globularity: 0.0678214	Sterimol/B1: 2.9008	Sterimol/B2: 3.03328	Sterimol/B3: 4.27284
Sterimol/B4: 7.10458	Sterimol/L: 19.3503

Surface and Volume Properties
Accessible surface: 604.389	Positive charged surface: 270.494	Negative charged surface: 333.896	Volume: 314.375
Hydrophobic surface: 494.029	Hydrophilic surface: 110.36

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