MMsINC Database Search


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

MMsINC code: MMs01249005

Type: Neutral
Formula: C₁₄H₁₅NOS₃

SMILES:

S1SC2=C(c3c(NC2(C)C)cc(OCC)cc3)C1=S

InChI:

InChI=1/C14H15NOS3/c1-4-16-8-5-6-9-10(7-8)15-14(2,3)12-11(9)13(17)19-18-12/h5-7,15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.743 kcal/mol

Physical Properties
Molecular Weight: 309.478 g/mol	logS: -6.80182	SlogP: 4.7229	Reactive groups: 1

Topological Properties
Globularity: 0.0575273	Sterimol/B1: 3.17147	Sterimol/B2: 3.27356	Sterimol/B3: 3.47485
Sterimol/B4: 7.20413	Sterimol/L: 14.5978

Surface and Volume Properties
Accessible surface: 507.025	Positive charged surface: 254.06	Negative charged surface: 252.965	Volume: 273.625
Hydrophobic surface: 363.102	Hydrophilic surface: 143.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.