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MMsINC code: MMs03848949

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H24N2O2S/c1-14(2)17-7-3-16(4-8-17)13-20-12-11-15-5-9-18(10-6-15)23(19,21)22/h3-10,14,20H,11-13H2,1-2H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4996 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.68572	SlogP: 3.05607	Reactive groups: 0

Topological Properties
Globularity: 0.0336341	Sterimol/B1: 2.62416	Sterimol/B2: 3.37043	Sterimol/B3: 4.17623
Sterimol/B4: 4.68208	Sterimol/L: 20.9425

Surface and Volume Properties
Accessible surface: 633.201	Positive charged surface: 389.592	Negative charged surface: 243.608	Volume: 328.625
Hydrophobic surface: 440.818	Hydrophilic surface: 192.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03848950
PUBCHEM-ZINC06730602