MMsINC Database Search


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MMsINC code: MMs03891971

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1535 kcal/mol

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

Topological Properties
Globularity: 0.165644	Sterimol/B1: 2.00949	Sterimol/B2: 3.09903	Sterimol/B3: 5.13086
Sterimol/B4: 8.20021	Sterimol/L: 14.2488

Surface and Volume Properties
Accessible surface: 537.193	Positive charged surface: 370.735	Negative charged surface: 161.437	Volume: 314.375
Hydrophobic surface: 426.737	Hydrophilic surface: 110.456

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.