MMsINC Database Search


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MMsINC code: MMs00590584

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1cc(ccc1)C(OC)=O)Nc1nccc(c1)C

InChI:

InChI=1/C15H15N3O2S/c1-10-6-7-16-13(8-10)18-15(21)17-12-5-3-4-11(9-12)14(19)20-2/h3-9H,1-2H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.872 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.37746	SlogP: 2.98552	Reactive groups: 0

Topological Properties
Globularity: 0.0211898	Sterimol/B1: 2.49536	Sterimol/B2: 3.36413	Sterimol/B3: 4.4698
Sterimol/B4: 5.54843	Sterimol/L: 17.2321

Surface and Volume Properties
Accessible surface: 544.506	Positive charged surface: 365.405	Negative charged surface: 179.102	Volume: 279.25
Hydrophobic surface: 414.16	Hydrophilic surface: 130.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.