MMsINC Database Search


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MMsINC code: MMs00986906

Type: Neutral
Formula: C₁₆H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)C)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C16H23N3O4S/c1-4-11(2)17-16(21)10-19(3)24(22,23)13-6-7-14-12(9-13)5-8-15(20)18-14/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,21)(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7167 kcal/mol

Physical Properties
Molecular Weight: 353.443 g/mol	logS: -2.59508	SlogP: 1.10647	Reactive groups: 0

Topological Properties
Globularity: 0.143454	Sterimol/B1: 2.50963	Sterimol/B2: 4.16358	Sterimol/B3: 5.36476
Sterimol/B4: 7.43747	Sterimol/L: 13.8639

Surface and Volume Properties
Accessible surface: 551.992	Positive charged surface: 369.51	Negative charged surface: 182.483	Volume: 326.125
Hydrophobic surface: 364.556	Hydrophilic surface: 187.436

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: no related molecules available.