MMsINC Database Search


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MMsINC code: MMs00204200

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2occc2)c(cc1)C

InChI:

InChI=1/C20H19ClN2O4S/c1-15-9-10-16(21)12-19(15)23(28(25,26)18-7-3-2-4-8-18)14-20(24)22-13-17-6-5-11-27-17/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4697 kcal/mol

Physical Properties
Molecular Weight: 418.901 g/mol	logS: -5.7091	SlogP: 4.01952	Reactive groups: 0

Topological Properties
Globularity: 0.0887054	Sterimol/B1: 2.40565	Sterimol/B2: 5.88192	Sterimol/B3: 6.37132
Sterimol/B4: 6.78636	Sterimol/L: 16.8709

Surface and Volume Properties
Accessible surface: 644.745	Positive charged surface: 313.008	Negative charged surface: 331.738	Volume: 366.75
Hydrophobic surface: 541.333	Hydrophilic surface: 103.412

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.