MMsINC Database Search


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MMsINC code: MMs00204360

Type: Neutral
Formula: C₁₉H₁₄N₄O₂S₂

SMILES:

s1cccc1C(=O)NC(=S)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C19H14N4O2S2/c1-11-6-7-12(18-22-16-14(25-18)4-2-8-20-16)10-13(11)21-19(26)23-17(24)15-5-3-9-27-15/h2-10H,1H3,(H2,21,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.032 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -8.55265	SlogP: 4.38652	Reactive groups: 0

Topological Properties
Globularity: 0.0168284	Sterimol/B1: 2.2671	Sterimol/B2: 3.25587	Sterimol/B3: 3.54141
Sterimol/B4: 10.3267	Sterimol/L: 19.2116

Surface and Volume Properties
Accessible surface: 633.902	Positive charged surface: 331.434	Negative charged surface: 302.467	Volume: 342.875
Hydrophobic surface: 476.185	Hydrophilic surface: 157.717

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.