MMsINC Database Search


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MMsINC code: MMs00256811

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CCCOc1cc(ccc1)C

InChI:

InChI=1/C20H24N2O3S/c1-13-6-4-7-14(12-13)25-11-5-10-17(23)22-20-18(19(21)24)15-8-2-3-9-16(15)26-20/h4,6-7,12H,2-3,5,8-11H2,1H3,(H2,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.841 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.29524	SlogP: 3.83186	Reactive groups: 0

Topological Properties
Globularity: 0.0125215	Sterimol/B1: 2.90743	Sterimol/B2: 2.93342	Sterimol/B3: 3.22907
Sterimol/B4: 7.06147	Sterimol/L: 21.5425

Surface and Volume Properties
Accessible surface: 675.524	Positive charged surface: 452.597	Negative charged surface: 222.928	Volume: 355.25
Hydrophobic surface: 538.381	Hydrophilic surface: 137.143

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.