MMsINC Database Search


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MMsINC code: MMs03278266

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(CCCC)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C17H24N2O2S/c1-3-5-8-14(4-2)13-19-22(20,21)16-11-6-9-15-10-7-12-18-17(15)16/h6-7,9-12,14,19H,3-5,8,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5242 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.60303	SlogP: 3.7295	Reactive groups: 0

Topological Properties
Globularity: 0.150226	Sterimol/B1: 2.77572	Sterimol/B2: 3.75394	Sterimol/B3: 4.52722
Sterimol/B4: 8.16464	Sterimol/L: 14.199

Surface and Volume Properties
Accessible surface: 565.021	Positive charged surface: 343.063	Negative charged surface: 215.921	Volume: 312.875
Hydrophobic surface: 439.154	Hydrophilic surface: 125.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.