MMsINC Database Search


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

MMsINC code: MMs00905276

Type: Neutral
Formula: C₁₆H₁₇NOS₂

SMILES:

s1c2c(cc1C(=O)NCCc1ccc(cc1)C)CSC2

InChI:

InChI=1/C16H17NOS2/c1-11-2-4-12(5-3-11)6-7-17-16(18)14-8-13-9-19-10-15(13)20-14/h2-5,8H,6-7,9-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2797 kcal/mol

Physical Properties
Molecular Weight: 303.45 g/mol	logS: -4.88173	SlogP: 4.30859	Reactive groups: 0

Topological Properties
Globularity: 0.0358821	Sterimol/B1: 3.247	Sterimol/B2: 3.61774	Sterimol/B3: 3.61874
Sterimol/B4: 4.34039	Sterimol/L: 19.2986

Surface and Volume Properties
Accessible surface: 562.461	Positive charged surface: 318.651	Negative charged surface: 243.81	Volume: 287.375
Hydrophobic surface: 446.506	Hydrophilic surface: 115.955

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