MMsINC Database Search


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MMsINC code: MMs01684867

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)C)cc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1112 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -4.58122	SlogP: 3.40597	Reactive groups: 0

Topological Properties
Globularity: 0.14438	Sterimol/B1: 2.52578	Sterimol/B2: 4.21931	Sterimol/B3: 5.12082
Sterimol/B4: 8.92292	Sterimol/L: 14.488

Surface and Volume Properties
Accessible surface: 588.975	Positive charged surface: 284.521	Negative charged surface: 301.261	Volume: 311.75
Hydrophobic surface: 451.49	Hydrophilic surface: 137.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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.