MMsINC Database Search


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MMsINC code: MMs01659834

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

s1c2c(nc1COC(=O)C(CC)c1ccccc1)cccc2

InChI:

InChI=1/C18H17NO2S/c1-2-14(13-8-4-3-5-9-13)18(20)21-12-17-19-15-10-6-7-11-16(15)22-17/h3-11,14H,2,12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7065 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.8299	SlogP: 4.7997	Reactive groups: 0

Topological Properties
Globularity: 0.0712136	Sterimol/B1: 2.43964	Sterimol/B2: 3.47871	Sterimol/B3: 4.32924
Sterimol/B4: 6.50097	Sterimol/L: 18.0231

Surface and Volume Properties
Accessible surface: 572.288	Positive charged surface: 328.714	Negative charged surface: 243.574	Volume: 301.125
Hydrophobic surface: 495.335	Hydrophilic surface: 76.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.