MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01621051

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1ccc(NC(=O)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-13-3-9-17(10-4-13)26(24,25)19-12-11-18(23)21-16-7-5-15(6-8-16)20-14(2)22/h3-10,19H,11-12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0034 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -3.78458	SlogP: 2.26052	Reactive groups: 0

Topological Properties
Globularity: 0.0464718	Sterimol/B1: 2.15703	Sterimol/B2: 2.94937	Sterimol/B3: 4.49078
Sterimol/B4: 8.53036	Sterimol/L: 19.0453

Surface and Volume Properties
Accessible surface: 655.371	Positive charged surface: 382.503	Negative charged surface: 272.869	Volume: 340.375
Hydrophobic surface: 479.871	Hydrophilic surface: 175.5

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.