MMsINC Database Search


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

MMsINC code: MMs00081292

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S1CC(NC1c1c2c(ccc1)cccc2)C(O)=O

InChI:

InChI=1/C14H13NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6103 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -4.02055	SlogP: 2.7235	Reactive groups: 0

Topological Properties
Globularity: 0.0404991	Sterimol/B1: 3.01376	Sterimol/B2: 3.1819	Sterimol/B3: 3.22287
Sterimol/B4: 6.7271	Sterimol/L: 14.0915

Surface and Volume Properties
Accessible surface: 457.553	Positive charged surface: 251.909	Negative charged surface: 195.43	Volume: 236.75
Hydrophobic surface: 328.353	Hydrophilic surface: 129.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00081293
ASINEX-ZINC00138361