MMsINC Database Search


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MMsINC code: MMs03175690

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(CC(O)(c1ccccc1)c1nccc2c1cccc2)C

InChI:

InChI=1/C18H17NO2S/c1-22(21)13-18(20,15-8-3-2-4-9-15)17-16-10-6-5-7-14(16)11-12-19-17/h2-12,20H,13H2,1H3/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.065 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.95711	SlogP: 3.1607	Reactive groups: 0

Topological Properties
Globularity: 0.181727	Sterimol/B1: 3.65562	Sterimol/B2: 3.70995	Sterimol/B3: 4.4849
Sterimol/B4: 7.48284	Sterimol/L: 13.8973

Surface and Volume Properties
Accessible surface: 526.06	Positive charged surface: 318.763	Negative charged surface: 199.767	Volume: 295.5
Hydrophobic surface: 474.896	Hydrophilic surface: 51.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.