MMsINC Database Search


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MMsINC code: MMs02933520

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCO

InChI:

InChI=1/C18H21ClN2O4S/c1-14-6-8-16(9-7-14)26(24,25)21(13-18(23)20-10-11-22)12-15-4-2-3-5-17(15)19/h2-9,22H,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3523 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.24458	SlogP: 2.21422	Reactive groups: 0

Topological Properties
Globularity: 0.097698	Sterimol/B1: 2.54363	Sterimol/B2: 3.28748	Sterimol/B3: 5.07709
Sterimol/B4: 9.04005	Sterimol/L: 16.0177

Surface and Volume Properties
Accessible surface: 619.669	Positive charged surface: 375.143	Negative charged surface: 244.526	Volume: 354
Hydrophobic surface: 496.935	Hydrophilic surface: 122.734

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.