MMsINC Database Search


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MMsINC code: MMs02586409

Type: Neutral
Formula: C₁₉H₁₅N₃O₃S

SMILES:

s1c2c(nc1C=1C(=O)CN(C=1N)c1cc(ccc1C)C(O)=O)cccc2

InChI:

InChI=1/C19H15N3O3S/c1-10-6-7-11(19(24)25)8-13(10)22-9-14(23)16(17(22)20)18-21-12-4-2-3-5-15(12)26-18/h2-8H,9,20H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2566 kcal/mol

Physical Properties
Molecular Weight: 365.413 g/mol	logS: -4.53546	SlogP: 3.01952	Reactive groups: 1

Topological Properties
Globularity: 0.0869422	Sterimol/B1: 2.27828	Sterimol/B2: 2.36025	Sterimol/B3: 5.61802
Sterimol/B4: 6.71702	Sterimol/L: 17.9319

Surface and Volume Properties
Accessible surface: 588.212	Positive charged surface: 328.402	Negative charged surface: 259.809	Volume: 324.875
Hydrophobic surface: 382.213	Hydrophilic surface: 205.999

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02586410
OTAVA-ZINC05009225