MMsINC Database Search


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MMsINC code: MMs01502888

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)c(OC)cc1

InChI:

InChI=1/C18H21ClN2O4S/c1-4-21(5-2)26(23,24)15-8-6-7-13(11-15)18(22)20-16-12-14(19)9-10-17(16)25-3/h6-12H,4-5H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0351 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.70752	SlogP: 3.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0326332	Sterimol/B1: 2.42927	Sterimol/B2: 4.35021	Sterimol/B3: 5.20721
Sterimol/B4: 7.21094	Sterimol/L: 17.5508

Surface and Volume Properties
Accessible surface: 637.463	Positive charged surface: 357.761	Negative charged surface: 279.702	Volume: 354.5
Hydrophobic surface: 505.562	Hydrophilic surface: 131.901

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.