MMsINC Database Search


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MMsINC code: MMs03175691

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.191 kcal/mol

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

Topological Properties
Globularity: 0.217118	Sterimol/B1: 3.27273	Sterimol/B2: 4.02764	Sterimol/B3: 4.68654
Sterimol/B4: 7.65347	Sterimol/L: 13.3996

Surface and Volume Properties
Accessible surface: 522.162	Positive charged surface: 320.323	Negative charged surface: 194.588	Volume: 294.625
Hydrophobic surface: 480.551	Hydrophilic surface: 41.611

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.