MMsINC Database Search


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MMsINC code: MMs02059713

Type: Neutral
Formula: C₁₆H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC)c1ccc(cc1)C

InChI:

InChI=1/C16H23N3O4S/c1-3-17-15(20)16(21)18-11-13-5-4-10-19(13)24(22,23)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7065 kcal/mol

Physical Properties
Molecular Weight: 353.443 g/mol	logS: -2.99709	SlogP: 0.40042	Reactive groups: 0

Topological Properties
Globularity: 0.0688784	Sterimol/B1: 3.20254	Sterimol/B2: 4.79047	Sterimol/B3: 4.79354
Sterimol/B4: 7.93644	Sterimol/L: 16.0498

Surface and Volume Properties
Accessible surface: 603.778	Positive charged surface: 390.99	Negative charged surface: 212.789	Volume: 326.875
Hydrophobic surface: 434.622	Hydrophilic surface: 169.156

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.