MMsINC Database Search


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MMsINC code: MMs02589907

Type: Neutral
Formula: C₁₉H₁₄N₄O₃S

SMILES:

S1\C(=C\c2nc3c(n2C)cccc3)\C(=O)N=C1Nc1cc2OCOc2cc1

InChI:

InChI=1/C19H14N4O3S/c1-23-13-5-3-2-4-12(13)21-17(23)9-16-18(24)22-19(27-16)20-11-6-7-14-15(8-11)26-10-25-14/h2-9H,10H2,1H3,(H,20,22,24)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.126 kcal/mol

Physical Properties
Molecular Weight: 378.412 g/mol	logS: -5.10992	SlogP: 3.7436	Reactive groups: 0

Topological Properties
Globularity: 0.00648227	Sterimol/B1: 2.60024	Sterimol/B2: 2.81959	Sterimol/B3: 3.12287
Sterimol/B4: 7.82832	Sterimol/L: 17.542

Surface and Volume Properties
Accessible surface: 612.777	Positive charged surface: 369.564	Negative charged surface: 243.213	Volume: 329
Hydrophobic surface: 432.642	Hydrophilic surface: 180.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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.