MMsINC Database Search


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MMsINC code: MMs02713839

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H22N2O3S/c1-20(13-18(21)19-16-8-4-5-9-16)24(22,23)17-11-10-14-6-2-3-7-15(14)12-17/h2-3,6-7,10-12,16H,4-5,8-9,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3063 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.30481	SlogP: 2.5191	Reactive groups: 0

Topological Properties
Globularity: 0.0447118	Sterimol/B1: 2.16038	Sterimol/B2: 2.96275	Sterimol/B3: 4.4063
Sterimol/B4: 7.23513	Sterimol/L: 18.4176

Surface and Volume Properties
Accessible surface: 599.157	Positive charged surface: 375.121	Negative charged surface: 213.08	Volume: 326.375
Hydrophobic surface: 514.338	Hydrophilic surface: 84.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.