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MMsINC code: MMs00915060

Type: Neutral
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCC(NC(=O)CN1CCCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H25N3O3S/c1-13-5-7-15(8-6-13)23(21,22)17-11-14(2)18-16(20)12-19-9-3-4-10-19/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0341 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.64683	SlogP: 0.87382	Reactive groups: 0

Topological Properties
Globularity: 0.0850203	Sterimol/B1: 2.50304	Sterimol/B2: 2.72415	Sterimol/B3: 6.32714
Sterimol/B4: 7.28234	Sterimol/L: 17.9381

Surface and Volume Properties
Accessible surface: 620.555	Positive charged surface: 411.709	Negative charged surface: 208.846	Volume: 324.5
Hydrophobic surface: 490.829	Hydrophilic surface: 129.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00915061
CHEMDIV-ZINC03655994