MMsINC Database Search


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MMsINC code: MMs03255689

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(=O)(CC(O)(c1ccccc1)c1ncccc1)C

InChI:

InChI=1/C14H15NO2S/c1-18(17)11-14(16,12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-10,16H,11H2,1H3/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4977 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.07923	SlogP: 2.0075	Reactive groups: 0

Topological Properties
Globularity: 0.240931	Sterimol/B1: 2.44071	Sterimol/B2: 3.93142	Sterimol/B3: 3.999
Sterimol/B4: 8.23638	Sterimol/L: 12.5074

Surface and Volume Properties
Accessible surface: 471.204	Positive charged surface: 286.684	Negative charged surface: 184.52	Volume: 246.375
Hydrophobic surface: 414.131	Hydrophilic surface: 57.073

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.