MMsINC Database Search


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MMsINC code: MMs00895169

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1cc(NC(=O)N2Cc3c(CC2S(=O)(=O)C)cccc3)ccc1

InChI:

InChI=1/C17H17ClN2O3S/c1-24(22,23)16-9-12-5-2-3-6-13(12)11-20(16)17(21)19-15-8-4-7-14(18)10-15/h2-8,10,16H,9,11H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.628 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -4.00016	SlogP: 3.56727	Reactive groups: 0

Topological Properties
Globularity: 0.102782	Sterimol/B1: 2.38749	Sterimol/B2: 3.21362	Sterimol/B3: 6.17319
Sterimol/B4: 7.33309	Sterimol/L: 15.6991

Surface and Volume Properties
Accessible surface: 564.72	Positive charged surface: 279.876	Negative charged surface: 284.844	Volume: 310.875
Hydrophobic surface: 491.157	Hydrophilic surface: 73.563

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