MMsINC Database Search


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MMsINC code: MMs00954262

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃S

SMILES:

Clc1ccccc1N1CCN(S(=O)(=O)c2cc3CCC(=O)Nc3cc2)CC1

InChI:

InChI=1/C19H20ClN3O3S/c20-16-3-1-2-4-18(16)22-9-11-23(12-10-22)27(25,26)15-6-7-17-14(13-15)5-8-19(24)21-17/h1-4,6-7,13H,5,8-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.237 kcal/mol

Physical Properties
Molecular Weight: 405.906 g/mol	logS: -4.1712	SlogP: 2.73557	Reactive groups: 0

Topological Properties
Globularity: 0.154701	Sterimol/B1: 2.5031	Sterimol/B2: 3.98395	Sterimol/B3: 4.31696
Sterimol/B4: 8.78728	Sterimol/L: 15.2351

Surface and Volume Properties
Accessible surface: 612.131	Positive charged surface: 342.595	Negative charged surface: 269.536	Volume: 353.25
Hydrophobic surface: 472.499	Hydrophilic surface: 139.632

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.