MMsINC Database Search


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MMsINC code: MMs01396327

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C15H22N2O3S/c1-16(2)21(19,20)14-9-7-13(8-10-14)15(18)17-11-5-3-4-6-12-17/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3246 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.2945	SlogP: 1.9531	Reactive groups: 0

Topological Properties
Globularity: 0.117146	Sterimol/B1: 2.46315	Sterimol/B2: 3.30191	Sterimol/B3: 4.13074
Sterimol/B4: 6.20857	Sterimol/L: 14.5311

Surface and Volume Properties
Accessible surface: 531.163	Positive charged surface: 376.067	Negative charged surface: 155.096	Volume: 292.5
Hydrophobic surface: 447.825	Hydrophilic surface: 83.338

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.