MMsINC Database Search


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MMsINC code: MMs03212314

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(O)(=O)(=O)c1cc(N(C)C)ccc1Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H22N2O3S/c1-18(2)15-8-5-13(6-9-15)11-14-7-10-16(19(3)4)12-17(14)23(20,21)22/h5-10,12H,11H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.365 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.0927	SlogP: 2.09037	Reactive groups: 0

Topological Properties
Globularity: 0.128006	Sterimol/B1: 2.43606	Sterimol/B2: 3.22944	Sterimol/B3: 5.35447
Sterimol/B4: 7.79716	Sterimol/L: 15.478

Surface and Volume Properties
Accessible surface: 560.505	Positive charged surface: 413.97	Negative charged surface: 146.535	Volume: 315.75
Hydrophobic surface: 469.101	Hydrophilic surface: 91.404

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03212315
PUBCHEM-ZINC05140574