MMsINC Database Search


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

MMsINC code: MMs02912622

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=S)Nc1ccccc1

InChI:

InChI=1/C14H15N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9302 kcal/mol

Physical Properties
Molecular Weight: 321.425 g/mol	logS: -4.63934	SlogP: 2.087	Reactive groups: 0

Topological Properties
Globularity: 0.0350881	Sterimol/B1: 3.55607	Sterimol/B2: 3.81777	Sterimol/B3: 3.9486
Sterimol/B4: 4.01688	Sterimol/L: 18.6285

Surface and Volume Properties
Accessible surface: 553.488	Positive charged surface: 291.716	Negative charged surface: 261.772	Volume: 281.875
Hydrophobic surface: 328.874	Hydrophilic surface: 224.614

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02912623
PUBCHEM-ZINC02727964