MMsINC Database Search


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MMsINC code: MMs00983410

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1c-2c(cc1C(=O)NCCCOC(C)C)COc1c-2cccc1

InChI:

InChI=1/C18H21NO3S/c1-12(2)21-9-5-8-19-18(20)16-10-13-11-22-15-7-4-3-6-14(15)17(13)23-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8535 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.90447	SlogP: 4.1188	Reactive groups: 0

Topological Properties
Globularity: 0.0175888	Sterimol/B1: 2.50024	Sterimol/B2: 3.78175	Sterimol/B3: 4.14476
Sterimol/B4: 6.20583	Sterimol/L: 19.962

Surface and Volume Properties
Accessible surface: 622.573	Positive charged surface: 396.409	Negative charged surface: 226.163	Volume: 320.375
Hydrophobic surface: 503.235	Hydrophilic surface: 119.338

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.