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MMsINC code: MMs02768409

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H20ClN3O3S/c22-19-8-6-18(7-9-19)15-25(29(27,28)20-4-2-1-3-5-20)16-21(26)24-14-17-10-12-23-13-11-17/h1-13H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4037 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -4.48296	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.0764306	Sterimol/B1: 2.35869	Sterimol/B2: 2.73199	Sterimol/B3: 4.88057
Sterimol/B4: 11.7973	Sterimol/L: 16.7631

Surface and Volume Properties
Accessible surface: 678.138	Positive charged surface: 379.381	Negative charged surface: 298.758	Volume: 385.625
Hydrophobic surface: 575.865	Hydrophilic surface: 102.273

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.