MMsINC Database Search


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MMsINC code: MMs00875904

Type: Neutral
Formula: C₁₆H₂₅NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C16H25NO3S/c1-3-4-13-20-15-5-7-16(8-6-15)21(18,19)17-11-9-14(2)10-12-17/h5-8,14H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4584 kcal/mol

Physical Properties
Molecular Weight: 311.446 g/mol	logS: -3.66239	SlogP: 3.2861	Reactive groups: 0

Topological Properties
Globularity: 0.0870791	Sterimol/B1: 3.93392	Sterimol/B2: 4.03064	Sterimol/B3: 4.07352
Sterimol/B4: 6.2746	Sterimol/L: 16.2726

Surface and Volume Properties
Accessible surface: 571.526	Positive charged surface: 397.17	Negative charged surface: 174.356	Volume: 307.25
Hydrophobic surface: 464.014	Hydrophilic surface: 107.512

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.