MMsINC Database Search


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MMsINC code: MMs02058343

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCC)c2occc2)cc1

InChI:

InChI=1/C16H17ClN2O5S/c1-2-18-15(20)16(21)19-10-14(13-4-3-9-24-13)25(22,23)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4973 kcal/mol

Physical Properties
Molecular Weight: 384.84 g/mol	logS: -4.45168	SlogP: 1.7958	Reactive groups: 0

Topological Properties
Globularity: 0.0439779	Sterimol/B1: 3.8363	Sterimol/B2: 3.89956	Sterimol/B3: 5.03531
Sterimol/B4: 5.70598	Sterimol/L: 18.6824

Surface and Volume Properties
Accessible surface: 612.954	Positive charged surface: 317.016	Negative charged surface: 295.938	Volume: 326.375
Hydrophobic surface: 446.955	Hydrophilic surface: 165.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.