MMsINC Database Search


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MMsINC code: MMs01248967

Type: Neutral
Formula: C₂₁H₁₈ClNO₄S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1C(O)=O

InChI:

InChI=1/C21H18ClNO4S/c1-15-6-12-18(13-7-15)28(26,27)23(14-16-8-10-17(22)11-9-16)20-5-3-2-4-19(20)21(24)25/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9772 kcal/mol

Physical Properties
Molecular Weight: 415.897 g/mol	logS: -6.06781	SlogP: 5.00852	Reactive groups: 0

Topological Properties
Globularity: 0.0985892	Sterimol/B1: 3.2185	Sterimol/B2: 4.40967	Sterimol/B3: 4.68765
Sterimol/B4: 7.2135	Sterimol/L: 16.8282

Surface and Volume Properties
Accessible surface: 611.273	Positive charged surface: 302.949	Negative charged surface: 308.325	Volume: 363.625
Hydrophobic surface: 518.013	Hydrophilic surface: 93.26

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.