MMsINC Database Search


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MMsINC code: MMs01502435

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)ccc1C

InChI:

InChI=1/C19H21ClN2O4S/c1-13-4-6-16(27(24,25)22-7-9-26-10-8-22)12-17(13)19(23)21-15-5-3-14(2)18(20)11-15/h3-6,11-12H,7-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.893 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.92859	SlogP: 3.23004	Reactive groups: 0

Topological Properties
Globularity: 0.0483123	Sterimol/B1: 2.30236	Sterimol/B2: 3.57201	Sterimol/B3: 4.36146
Sterimol/B4: 9.28568	Sterimol/L: 17.9293

Surface and Volume Properties
Accessible surface: 642.997	Positive charged surface: 377.687	Negative charged surface: 265.31	Volume: 361.375
Hydrophobic surface: 549.197	Hydrophilic surface: 93.8

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.