MMsINC Database Search


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MMsINC code: MMs01239243

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H24N2O3S/c1-16-10-11-18(20(23)21-15-17-8-4-2-5-9-17)14-19(16)26(24,25)22-12-6-3-7-13-22/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2063 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.12709	SlogP: 3.36602	Reactive groups: 0

Topological Properties
Globularity: 0.0557716	Sterimol/B1: 2.50087	Sterimol/B2: 4.13733	Sterimol/B3: 4.15815
Sterimol/B4: 6.98014	Sterimol/L: 19.1329

Surface and Volume Properties
Accessible surface: 625.792	Positive charged surface: 379.451	Negative charged surface: 246.341	Volume: 352.75
Hydrophobic surface: 529.538	Hydrophilic surface: 96.254

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.