MMsINC Database Search


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MMsINC code: MMs02116224

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S=C1Nc2c(cc(OC)c(OC)c2)C(=N)N1Cc1ccc(OC)cc1

InChI:

InChI=1/C18H19N3O3S/c1-22-12-6-4-11(5-7-12)10-21-17(19)13-8-15(23-2)16(24-3)9-14(13)20-18(21)25/h4-9,19H,10H2,1-3H3,(H,20,25)/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.887 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -5.18667	SlogP: 3.51677	Reactive groups: 0

Topological Properties
Globularity: 0.122052	Sterimol/B1: 2.24448	Sterimol/B2: 4.29264	Sterimol/B3: 6.30192
Sterimol/B4: 7.37615	Sterimol/L: 16.4704

Surface and Volume Properties
Accessible surface: 593.264	Positive charged surface: 415.685	Negative charged surface: 177.579	Volume: 329
Hydrophobic surface: 445.742	Hydrophilic surface: 147.522

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.