MMsINC Database Search


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MMsINC code: MMs02489351

Type: Neutral
Formula: C₁₉H₁₅N₃O₃S

SMILES:

S=C1NC(C(C(=N1)C(OC)=O)c1oc2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C19H15N3O3S/c1-24-18(23)16-14(17-20-12-9-5-6-10-13(12)25-17)15(21-19(26)22-16)11-7-3-2-4-8-11/h2-10,14-15H,1H3,(H,21,26)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3944 kcal/mol

Physical Properties
Molecular Weight: 365.413 g/mol	logS: -5.97082	SlogP: 3.2503	Reactive groups: 0

Topological Properties
Globularity: 0.233531	Sterimol/B1: 3.23133	Sterimol/B2: 5.11314	Sterimol/B3: 6.46535
Sterimol/B4: 7.21997	Sterimol/L: 14.211

Surface and Volume Properties
Accessible surface: 592.69	Positive charged surface: 333.531	Negative charged surface: 259.159	Volume: 326.375
Hydrophobic surface: 426.214	Hydrophilic surface: 166.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.