MMsINC Database Search


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MMsINC code: MMs01511612

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S

SMILES:

Clc1ncc(S(=O)(=O)Nc2cc(ccc2OC)C(C)(C)C)cc1

InChI:

InChI=1/C16H19ClN2O3S/c1-16(2,3)11-5-7-14(22-4)13(9-11)19-23(20,21)12-6-8-15(17)18-10-12/h5-10,19H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4926 kcal/mol

Physical Properties
Molecular Weight: 354.858 g/mol	logS: -4.90409	SlogP: 3.8419	Reactive groups: 0

Topological Properties
Globularity: 0.259888	Sterimol/B1: 4.33452	Sterimol/B2: 4.63132	Sterimol/B3: 5.84957
Sterimol/B4: 6.71594	Sterimol/L: 12.9151

Surface and Volume Properties
Accessible surface: 551.943	Positive charged surface: 305.638	Negative charged surface: 246.305	Volume: 316.125
Hydrophobic surface: 405.207	Hydrophilic surface: 146.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.