MMsINC Database Search


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MMsINC code: MMs00234822

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(cc1)C

InChI:

InChI=1/C18H19ClN2O4S/c1-13-2-5-15(19)12-17(13)20-18(22)14-3-6-16(7-4-14)26(23,24)21-8-10-25-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0475 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.45467	SlogP: 2.92162	Reactive groups: 0

Topological Properties
Globularity: 0.0373413	Sterimol/B1: 2.12955	Sterimol/B2: 3.22202	Sterimol/B3: 4.55293
Sterimol/B4: 7.46564	Sterimol/L: 18.1603

Surface and Volume Properties
Accessible surface: 621.954	Positive charged surface: 345.714	Negative charged surface: 276.24	Volume: 344.25
Hydrophobic surface: 525.213	Hydrophilic surface: 96.741

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.