MMsINC Database Search


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MMsINC code: MMs01589580

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C16H17ClN2O3S/c1-12(20)18-15-6-8-16(9-7-15)23(21,22)19(2)11-13-4-3-5-14(17)10-13/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5228 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -4.01008	SlogP: 3.3855	Reactive groups: 0

Topological Properties
Globularity: 0.0537117	Sterimol/B1: 2.9928	Sterimol/B2: 4.43601	Sterimol/B3: 4.52494
Sterimol/B4: 4.5266	Sterimol/L: 18.2566

Surface and Volume Properties
Accessible surface: 578.161	Positive charged surface: 301.271	Negative charged surface: 276.89	Volume: 310.375
Hydrophobic surface: 475.127	Hydrophilic surface: 103.034

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.