MMsINC Database Search


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MMsINC code: MMs01431081

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)NCC=C

InChI:

InChI=1/C15H22N2O3S/c1-5-10-16-15(18)13-9-8-12(4)14(11-13)21(19,20)17(6-2)7-3/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4989 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.75569	SlogP: 1.94132	Reactive groups: 0

Topological Properties
Globularity: 0.10737	Sterimol/B1: 2.51018	Sterimol/B2: 2.51817	Sterimol/B3: 5.96208
Sterimol/B4: 7.73456	Sterimol/L: 15.5504

Surface and Volume Properties
Accessible surface: 552.3	Positive charged surface: 336.34	Negative charged surface: 215.96	Volume: 298.875
Hydrophobic surface: 370.643	Hydrophilic surface: 181.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.