MMsINC Database Search


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MMsINC code: MMs02589839

Type: Neutral
Formula: C₁₉H₁₃N₃O₂S₂

SMILES:

S1\C(=C\c2[nH]c3c(n2)cccc3)\C(=O)N(c2ccc(cc2)C(=O)C)C1=S

InChI:

InChI=1/C19H13N3O2S2/c1-11(23)12-6-8-13(9-7-12)22-18(24)16(26-19(22)25)10-17-20-14-4-2-3-5-15(14)21-17/h2-10H,1H3,(H,20,21)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4085 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -6.6256	SlogP: 4.1713	Reactive groups: 0

Topological Properties
Globularity: 0.0305746	Sterimol/B1: 2.51628	Sterimol/B2: 3.68671	Sterimol/B3: 4.83547
Sterimol/B4: 5.6831	Sterimol/L: 20.5635

Surface and Volume Properties
Accessible surface: 620.568	Positive charged surface: 299.255	Negative charged surface: 321.313	Volume: 330.625
Hydrophobic surface: 413.345	Hydrophilic surface: 207.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.