MMsINC Database Search


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MMsINC code: MMs01511079

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(ccc1)CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C

InChI:

InChI=1/C19H21ClN2O4S/c1-14-5-6-17(27(24,25)22-7-9-26-10-8-22)12-18(14)19(23)21-13-15-3-2-4-16(20)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2461 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.71216	SlogP: 2.86572	Reactive groups: 0

Topological Properties
Globularity: 0.0901215	Sterimol/B1: 2.13847	Sterimol/B2: 3.06931	Sterimol/B3: 5.42895
Sterimol/B4: 10.2814	Sterimol/L: 15.4739

Surface and Volume Properties
Accessible surface: 655.86	Positive charged surface: 381.919	Negative charged surface: 273.941	Volume: 361.875
Hydrophobic surface: 553.346	Hydrophilic surface: 102.514

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.