MMsINC Database Search


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MMsINC code: MMs03726349

Type: Neutral
Formula: C₂₁H₁₇NO₃S

SMILES:

S(=O)(=O)(\N=C\c1c2c(ccc1OCC#C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H17NO3S/c1-3-14-25-21-13-10-17-6-4-5-7-19(17)20(21)15-22-26(23,24)18-11-8-16(2)9-12-18/h1,4-13,15H,14H2,2H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5277 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -6.85354	SlogP: 3.96803	Reactive groups: 0

Topological Properties
Globularity: 0.0402158	Sterimol/B1: 3.6146	Sterimol/B2: 3.62405	Sterimol/B3: 4.88472
Sterimol/B4: 4.9476	Sterimol/L: 17.7982

Surface and Volume Properties
Accessible surface: 598.253	Positive charged surface: 303.115	Negative charged surface: 284.511	Volume: 342.875
Hydrophobic surface: 500.81	Hydrophilic surface: 97.443

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.