MMsINC Database Search


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MMsINC code: MMs02876943

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S₂

SMILES:

S(=O)(=O)(Nc1ccc(N=C=S)cc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C19H17N3O2S2/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(23,24)21-15-11-9-14(10-12-15)20-13-25/h3-12,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.349 kcal/mol

Physical Properties
Molecular Weight: 383.496 g/mol	logS: -6.0356	SlogP: 4.4409	Reactive groups: 1

Topological Properties
Globularity: 0.193474	Sterimol/B1: 4.53738	Sterimol/B2: 4.75361	Sterimol/B3: 5.04291
Sterimol/B4: 6.07055	Sterimol/L: 16.5153

Surface and Volume Properties
Accessible surface: 601.529	Positive charged surface: 333.087	Negative charged surface: 262.832	Volume: 345.25
Hydrophobic surface: 412.482	Hydrophilic surface: 189.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.