MMsINC Database Search


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MMsINC code: MMs01508547

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1CCCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H28N2O3S/c1-15(2)16-7-9-18(10-8-16)25(23,24)21-13-11-20(12-14-21)19(22)17-5-3-4-6-17/h7-10,15,17H,3-6,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2057 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.35752	SlogP: 2.8331	Reactive groups: 0

Topological Properties
Globularity: 0.0741844	Sterimol/B1: 3.9282	Sterimol/B2: 3.96293	Sterimol/B3: 4.0691
Sterimol/B4: 5.31255	Sterimol/L: 18.8899

Surface and Volume Properties
Accessible surface: 625.604	Positive charged surface: 430.256	Negative charged surface: 195.348	Volume: 355
Hydrophobic surface: 505.937	Hydrophilic surface: 119.667

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.