MMsINC Database Search


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MMsINC code: MMs02801364

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(C)c1nc(NCCc2ccc(O)cc2)c(cn1)C(OCC)=O

InChI:

InChI=1/C16H19N3O3S/c1-3-22-15(21)13-10-18-16(23-2)19-14(13)17-9-8-11-4-6-12(20)7-5-11/h4-7,10,20H,3,8-9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1162 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -4.19496	SlogP: 2.73537	Reactive groups: 0

Topological Properties
Globularity: 0.0439659	Sterimol/B1: 2.54265	Sterimol/B2: 3.57551	Sterimol/B3: 3.80283
Sterimol/B4: 10.9237	Sterimol/L: 17.5551

Surface and Volume Properties
Accessible surface: 622.687	Positive charged surface: 411.831	Negative charged surface: 210.857	Volume: 312.375
Hydrophobic surface: 434.044	Hydrophilic surface: 188.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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.