MMsINC Database Search


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MMsINC code: MMs02701723

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(CCC(=O)NCc1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO2S/c1-14-7-9-16(10-8-14)22-12-11-18(20)19-13-15-5-3-4-6-17(15)21-2/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7075 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.75297	SlogP: 4.06862	Reactive groups: 0

Topological Properties
Globularity: 0.0421897	Sterimol/B1: 2.5507	Sterimol/B2: 4.31489	Sterimol/B3: 5.13113
Sterimol/B4: 5.16988	Sterimol/L: 19.8598

Surface and Volume Properties
Accessible surface: 613.116	Positive charged surface: 393.899	Negative charged surface: 219.217	Volume: 316.875
Hydrophobic surface: 526.146	Hydrophilic surface: 86.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.