MMsINC Database Search


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MMsINC code: MMs00845146

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C17H22N2O3S/c1-3-11-19(12-4-2)23(21,22)16-9-7-15(8-10-16)17(20)18-13-5-6-14-18/h3-4,7-10H,1-2,5-6,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4148 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -2.88342	SlogP: 2.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0591362	Sterimol/B1: 2.10095	Sterimol/B2: 2.83461	Sterimol/B3: 4.85093
Sterimol/B4: 8.58486	Sterimol/L: 16.0361

Surface and Volume Properties
Accessible surface: 573.115	Positive charged surface: 361.956	Negative charged surface: 211.159	Volume: 320.625
Hydrophobic surface: 396.281	Hydrophilic surface: 176.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.