MMsINC Database Search


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

MMsINC code: MMs02131254

Type: Neutral
Formula: C₁₆H₁₅N₃S₂

SMILES:

S(C)c1cc(NC(=S)NCc2ccc(cc2)C#N)ccc1

InChI:

InChI=1/C16H15N3S2/c1-21-15-4-2-3-14(9-15)19-16(20)18-11-13-7-5-12(10-17)6-8-13/h2-9H,11H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5954 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -5.78506	SlogP: 4.03318	Reactive groups: 0

Topological Properties
Globularity: 0.0299037	Sterimol/B1: 2.98951	Sterimol/B2: 3.07437	Sterimol/B3: 3.68468
Sterimol/B4: 5.35746	Sterimol/L: 20.031

Surface and Volume Properties
Accessible surface: 572.8	Positive charged surface: 292.751	Negative charged surface: 280.049	Volume: 297.125
Hydrophobic surface: 360.909	Hydrophilic surface: 211.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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.