MMsINC Database Search


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MMsINC code: MMs03501236

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1OCCCCC)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO3S/c1-3-4-7-14-25-21-9-6-5-8-18(21)15-20(16-22)26(23,24)19-12-10-17(2)11-13-19/h5-6,8-13,15H,3-4,7,14H2,1-2H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4365 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -6.32593	SlogP: 4.9024	Reactive groups: 0

Topological Properties
Globularity: 0.10147	Sterimol/B1: 3.61057	Sterimol/B2: 4.01022	Sterimol/B3: 5.87414
Sterimol/B4: 9.16413	Sterimol/L: 16.6207

Surface and Volume Properties
Accessible surface: 666.82	Positive charged surface: 401.43	Negative charged surface: 265.39	Volume: 362.625
Hydrophobic surface: 543.257	Hydrophilic surface: 123.563

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.