MMsINC Database Search


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MMsINC code: MMs02652827

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NC1CCCC1)C)c1ccccc1)C

InChI:

InChI=1/C15H22N2O3S/c1-12(15(18)16-13-8-6-7-9-13)17(21(2,19)20)14-10-4-3-5-11-14/h3-5,10-13H,6-9H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1737 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.75414	SlogP: 1.8999	Reactive groups: 0

Topological Properties
Globularity: 0.160194	Sterimol/B1: 2.05315	Sterimol/B2: 4.40973	Sterimol/B3: 5.94289
Sterimol/B4: 6.30264	Sterimol/L: 13.4402

Surface and Volume Properties
Accessible surface: 537.055	Positive charged surface: 337.23	Negative charged surface: 199.826	Volume: 294.5
Hydrophobic surface: 446.199	Hydrophilic surface: 90.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.