MMsINC Database Search


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MMsINC code: MMs01016790

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃S

SMILES:

Clc1ccccc1NC(=O)c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1

InChI:

InChI=1/C21H17ClN2O3S/c22-18-8-4-5-9-19(18)23-21(25)16-10-11-20-15(14-16)12-13-24(20)28(26,27)17-6-2-1-3-7-17/h1-11,14H,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.26 kcal/mol

Physical Properties
Molecular Weight: 412.897 g/mol	logS: -6.01045	SlogP: 4.34367	Reactive groups: 0

Topological Properties
Globularity: 0.04524	Sterimol/B1: 2.15131	Sterimol/B2: 2.72144	Sterimol/B3: 5.5767
Sterimol/B4: 8.17582	Sterimol/L: 18.5641

Surface and Volume Properties
Accessible surface: 634.466	Positive charged surface: 306.478	Negative charged surface: 327.988	Volume: 360.625
Hydrophobic surface: 548.816	Hydrophilic surface: 85.65

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.