MMsINC Database Search


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MMsINC code: MMs01683155

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1ccc(NC(=O)COc2cc(ccc2)C(=O)C)cc1S(=O)(=O)N(C)C

InChI:

InChI=1/C18H19ClN2O5S/c1-12(22)13-5-4-6-15(9-13)26-11-18(23)20-14-7-8-16(19)17(10-14)27(24,25)21(2)3/h4-10H,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5182 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.39181	SlogP: 2.8104	Reactive groups: 0

Topological Properties
Globularity: 0.0159282	Sterimol/B1: 3.35759	Sterimol/B2: 3.82393	Sterimol/B3: 4.257
Sterimol/B4: 5.05074	Sterimol/L: 21.2321

Surface and Volume Properties
Accessible surface: 655.865	Positive charged surface: 378.411	Negative charged surface: 277.455	Volume: 353.875
Hydrophobic surface: 503.806	Hydrophilic surface: 152.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.