MMsINC Database Search


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MMsINC code: MMs00873037

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CCC

InChI:

InChI=1/C20H24N2O3S/c1-3-6-17(23)22-20-18(15-7-4-5-8-16(15)26-20)19(24)21-13-9-11-14(25-2)12-10-13/h9-12H,3-8H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8411 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.38551	SlogP: 4.62634	Reactive groups: 0

Topological Properties
Globularity: 0.058624	Sterimol/B1: 2.1618	Sterimol/B2: 3.44376	Sterimol/B3: 3.54364
Sterimol/B4: 13.4067	Sterimol/L: 16.113

Surface and Volume Properties
Accessible surface: 655.979	Positive charged surface: 464.045	Negative charged surface: 191.934	Volume: 355.5
Hydrophobic surface: 558.29	Hydrophilic surface: 97.689

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.