MMsINC Database Search


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MMsINC code: MMs02364661

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S₂

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1)C(=S)N

InChI:

InChI=1/C13H12N2O2S2/c14-13(18)10-5-4-8-12(9-10)19(16,17)15-11-6-2-1-3-7-11/h1-9,15H,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4426 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -4.35223	SlogP: 2.1216	Reactive groups: 0

Topological Properties
Globularity: 0.216828	Sterimol/B1: 2.3723	Sterimol/B2: 3.81508	Sterimol/B3: 4.52439
Sterimol/B4: 6.90942	Sterimol/L: 12.9556

Surface and Volume Properties
Accessible surface: 490.761	Positive charged surface: 233.252	Negative charged surface: 257.509	Volume: 252.375
Hydrophobic surface: 278.788	Hydrophilic surface: 211.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.