MMsINC Database Search


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MMsINC code: MMs00119324

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S=C(Nc1cccnc1)NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H15N3O3S/c1-20-12-6-5-10(8-13(12)21-2)14(19)18-15(22)17-11-4-3-7-16-9-11/h3-9H,1-2H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.947 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -3.66098	SlogP: 2.2256	Reactive groups: 0

Topological Properties
Globularity: 0.015436	Sterimol/B1: 2.00339	Sterimol/B2: 2.81599	Sterimol/B3: 2.9347
Sterimol/B4: 7.56139	Sterimol/L: 17.8364

Surface and Volume Properties
Accessible surface: 559.538	Positive charged surface: 389.017	Negative charged surface: 170.521	Volume: 285.75
Hydrophobic surface: 416.707	Hydrophilic surface: 142.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.