MMsINC Database Search


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MMsINC code: MMs03891944

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC(CCC)C)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H24N2O2S/c1-5-8-13(2)18-22(20,21)17-12-7-9-14-15(17)10-6-11-16(14)19(3)4/h6-7,9-13,18H,5,8H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0907 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.39956	SlogP: 3.3727	Reactive groups: 0

Topological Properties
Globularity: 0.0998	Sterimol/B1: 3.89633	Sterimol/B2: 3.94175	Sterimol/B3: 4.78596
Sterimol/B4: 5.45406	Sterimol/L: 16.5843

Surface and Volume Properties
Accessible surface: 557.753	Positive charged surface: 384.087	Negative charged surface: 169.105	Volume: 316.25
Hydrophobic surface: 455.983	Hydrophilic surface: 101.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.