MMsINC Database Search


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MMsINC code: MMs00440947

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1cc2-c3c(S(=O)(=O)N(c2cc1)CC(=O)NC(C)(C)C)cccc3

InChI:

InChI=1/C18H19ClN2O3S/c1-18(2,3)20-17(22)11-21-15-9-8-12(19)10-14(15)13-6-4-5-7-16(13)25(21,23)24/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5551 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -5.79167	SlogP: 3.4304	Reactive groups: 0

Topological Properties
Globularity: 0.0533227	Sterimol/B1: 2.43478	Sterimol/B2: 3.64909	Sterimol/B3: 4.65327
Sterimol/B4: 8.3408	Sterimol/L: 16.171

Surface and Volume Properties
Accessible surface: 583.798	Positive charged surface: 283.551	Negative charged surface: 291.719	Volume: 331
Hydrophobic surface: 446.269	Hydrophilic surface: 137.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.