MMsINC Database Search


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MMsINC code: MMs00714701

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

s1c2c(CCCCC2)c(C(=O)N)c1NC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O3S/c1-25-14-10-7-13(8-11-14)9-12-17(23)22-20-18(19(21)24)15-5-3-2-4-6-16(15)26-20/h7-8,10-11H,2-6,9,12H2,1H3,(H2,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7551 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.1698	SlogP: 3.69571	Reactive groups: 0

Topological Properties
Globularity: 0.0369529	Sterimol/B1: 2.53147	Sterimol/B2: 4.68578	Sterimol/B3: 4.94749
Sterimol/B4: 5.31208	Sterimol/L: 20.956

Surface and Volume Properties
Accessible surface: 654.791	Positive charged surface: 454.518	Negative charged surface: 200.273	Volume: 350.5
Hydrophobic surface: 512.57	Hydrophilic surface: 142.221

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.