MMsINC Database Search


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MMsINC code: MMs01368943

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C20H24N2O3S/c23-20(21-17-8-4-1-2-5-9-17)16-12-14-19(15-13-16)26(24,25)22-18-10-6-3-7-11-18/h3,6-7,10-15,17,22H,1-2,4-5,8-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5836 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.17921	SlogP: 3.94	Reactive groups: 0

Topological Properties
Globularity: 0.0854541	Sterimol/B1: 2.51074	Sterimol/B2: 3.73617	Sterimol/B3: 4.22242
Sterimol/B4: 8.04059	Sterimol/L: 16.9438

Surface and Volume Properties
Accessible surface: 629.325	Positive charged surface: 381.626	Negative charged surface: 247.699	Volume: 352.125
Hydrophobic surface: 513.191	Hydrophilic surface: 116.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.