MMsINC Database Search


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MMsINC code: MMs00261966

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)c1ccc(cc1C)C

InChI:

InChI=1/C18H17NO3S/c1-12-7-10-17(13(2)11-12)23(20,21)22-16-6-4-5-15-9-8-14(3)19-18(15)16/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.939 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.01853	SlogP: 3.92776	Reactive groups: 0

Topological Properties
Globularity: 0.0898735	Sterimol/B1: 3.0122	Sterimol/B2: 4.38634	Sterimol/B3: 4.58363
Sterimol/B4: 5.65256	Sterimol/L: 15.264

Surface and Volume Properties
Accessible surface: 545.244	Positive charged surface: 294.631	Negative charged surface: 244.923	Volume: 298.875
Hydrophobic surface: 483.827	Hydrophilic surface: 61.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.