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MMsINC code: MMs01209365

Type: Neutral
Formula: C₁₇H₂₆N₃O₃S+

SMILES:

S1C(C)C(=O)N(CC(=O)NCC[NH+](C)C)C1c1ccc(OC)cc1

InChI:

InChI=1/C17H25N3O3S/c1-12-16(22)20(11-15(21)18-9-10-19(2)3)17(24-12)13-5-7-14(23-4)8-6-13/h5-8,12,17H,9-11H2,1-4H3,(H,18,21)/p+1/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9841 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -2.87013	SlogP: 0.0139	Reactive groups: 0

Topological Properties
Globularity: 0.128344	Sterimol/B1: 2.38855	Sterimol/B2: 3.27094	Sterimol/B3: 4.53188
Sterimol/B4: 11.4194	Sterimol/L: 15.2928

Surface and Volume Properties
Accessible surface: 631.228	Positive charged surface: 492.196	Negative charged surface: 139.032	Volume: 347.75
Hydrophobic surface: 440.623	Hydrophilic surface: 190.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01209366
COMGENEX-ZINC06777078