MMsINC Database Search


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MMsINC code: MMs00499401

Type: Neutral
Formula: C₁₅H₁₀N₄O₂S₂

SMILES:

S1C2=C(N=C(NC2=O)c2c3c([nH]c2)cccc3)N(CC=O)C1=S

InChI:

InChI=1/C15H10N4O2S2/c20-6-5-19-13-11(23-15(19)22)14(21)18-12(17-13)9-7-16-10-4-2-1-3-8(9)10/h1-4,6-7,16H,5H2,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6782 kcal/mol

Physical Properties
Molecular Weight: 342.403 g/mol	logS: -5.31671	SlogP: 1.746	Reactive groups: 1

Topological Properties
Globularity: 0.0269612	Sterimol/B1: 2.54084	Sterimol/B2: 2.76807	Sterimol/B3: 3.46463
Sterimol/B4: 8.22872	Sterimol/L: 15.0434

Surface and Volume Properties
Accessible surface: 518.011	Positive charged surface: 226.226	Negative charged surface: 285.942	Volume: 285.5
Hydrophobic surface: 209.792	Hydrophilic surface: 308.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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.