MMsINC Database Search


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

MMsINC code: MMs02554375

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C18H17NO3S/c1-2-13-7-9-14(10-8-13)23(21,22)19-17-11-12-18(20)16-6-4-3-5-15(16)17/h3-12,19-20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6992 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.55179	SlogP: 3.90857	Reactive groups: 0

Topological Properties
Globularity: 0.239872	Sterimol/B1: 3.40419	Sterimol/B2: 4.44783	Sterimol/B3: 4.9835
Sterimol/B4: 6.76397	Sterimol/L: 13.9335

Surface and Volume Properties
Accessible surface: 541.989	Positive charged surface: 294.589	Negative charged surface: 238.486	Volume: 301
Hydrophobic surface: 400.403	Hydrophilic surface: 141.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.