MMsINC Database Search


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MMsINC code: MMs01373184

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(OCCC(C)C)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO3S/c1-16(2)12-13-25-19-8-6-18(7-9-19)14-21(15-22)26(23,24)20-10-4-17(3)5-11-20/h4-11,14,16H,12-13H2,1-3H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6914 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -6.32593	SlogP: 4.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0506044	Sterimol/B1: 2.5295	Sterimol/B2: 2.54155	Sterimol/B3: 6.42345
Sterimol/B4: 6.61007	Sterimol/L: 20.5332

Surface and Volume Properties
Accessible surface: 667.135	Positive charged surface: 372.559	Negative charged surface: 294.576	Volume: 359.25
Hydrophobic surface: 516.729	Hydrophilic surface: 150.406

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.