MMsINC Database Search


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MMsINC code: MMs02680361

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OC)=O)c1nc(ccn1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3308 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -4.60243	SlogP: 2.30242	Reactive groups: 0

Topological Properties
Globularity: 0.00961057	Sterimol/B1: 2.51479	Sterimol/B2: 2.51753	Sterimol/B3: 2.9824
Sterimol/B4: 5.97517	Sterimol/L: 20.0883

Surface and Volume Properties
Accessible surface: 582.457	Positive charged surface: 384.158	Negative charged surface: 198.299	Volume: 292.625
Hydrophobic surface: 436.766	Hydrophilic surface: 145.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.