MMsINC Database Search


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MMsINC code: MMs02100700

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)c1ncc(n1Cc1ccccc1)CO

InChI:

InChI=1/C18H17ClN2O3S/c19-16-8-6-15(7-9-16)13-25(23,24)18-20-10-17(12-22)21(18)11-14-4-2-1-3-5-14/h1-10,22H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8903 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -4.81957	SlogP: 3.8502	Reactive groups: 0

Topological Properties
Globularity: 0.077197	Sterimol/B1: 2.15068	Sterimol/B2: 2.36722	Sterimol/B3: 4.61743
Sterimol/B4: 8.42041	Sterimol/L: 16.9961

Surface and Volume Properties
Accessible surface: 570.334	Positive charged surface: 292.148	Negative charged surface: 278.186	Volume: 330.125
Hydrophobic surface: 437.965	Hydrophilic surface: 132.369

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.