MMsINC Database Search


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MMsINC code: MMs00188773

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1NC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)Cc1ccccc1

InChI:

InChI=1/C22H21ClN2O4S/c1-29-18-11-13-19(14-12-18)30(27,28)25(15-17-7-3-2-4-8-17)16-22(26)24-21-10-6-5-9-20(21)23/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8283 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -5.84744	SlogP: 4.4446	Reactive groups: 0

Topological Properties
Globularity: 0.112897	Sterimol/B1: 2.33027	Sterimol/B2: 3.23531	Sterimol/B3: 5.44927
Sterimol/B4: 11.151	Sterimol/L: 16.1242

Surface and Volume Properties
Accessible surface: 680.496	Positive charged surface: 375.372	Negative charged surface: 305.124	Volume: 399.625
Hydrophobic surface: 600.46	Hydrophilic surface: 80.036

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.