MMsINC Database Search


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

MMsINC code: MMs02777813

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N\N=C\c1c(O)c(ncc1CO)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H23N3O4S/c1-12-17(23)16(13(11-22)9-19-12)10-20-21-26(24,25)15-7-5-14(6-8-15)18(2,3)4/h5-10,21-23H,11H2,1-4H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.064 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.99654	SlogP: 2.46422	Reactive groups: 0

Topological Properties
Globularity: 0.121587	Sterimol/B1: 2.37053	Sterimol/B2: 3.73223	Sterimol/B3: 5.32498
Sterimol/B4: 9.57972	Sterimol/L: 16.2774

Surface and Volume Properties
Accessible surface: 626.081	Positive charged surface: 409.383	Negative charged surface: 216.697	Volume: 349.25
Hydrophobic surface: 392.456	Hydrophilic surface: 233.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.