MMsINC Database Search


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MMsINC code: MMs02912121

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2CCOCC2)c2c1cccc2

InChI:

InChI=1/C21H21ClN2O4S/c22-18-7-3-1-5-16(18)13-24-14-20(17-6-2-4-8-19(17)24)29(26,27)15-21(25)23-9-11-28-12-10-23/h1-8,14H,9-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2291 kcal/mol

Physical Properties
Molecular Weight: 432.928 g/mol	logS: -4.56973	SlogP: 3.2419	Reactive groups: 0

Topological Properties
Globularity: 0.136784	Sterimol/B1: 2.65122	Sterimol/B2: 3.81133	Sterimol/B3: 6.28203
Sterimol/B4: 7.77479	Sterimol/L: 16.1081

Surface and Volume Properties
Accessible surface: 659.578	Positive charged surface: 376.154	Negative charged surface: 278.955	Volume: 381.875
Hydrophobic surface: 543.261	Hydrophilic surface: 116.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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.