MMsINC Database Search


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MMsINC code: MMs01282976

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1cccnc1OCC

InChI:

InChI=1/C17H19N3O3S/c1-2-23-16-11(7-5-9-19-16)15(22)20-17-13(14(18)21)10-6-3-4-8-12(10)24-17/h5,7,9H,2-4,6,8H2,1H3,(H2,18,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5174 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.09152	SlogP: 2.77174	Reactive groups: 0

Topological Properties
Globularity: 0.0249842	Sterimol/B1: 2.01899	Sterimol/B2: 2.97334	Sterimol/B3: 3.17677
Sterimol/B4: 8.84286	Sterimol/L: 15.8112

Surface and Volume Properties
Accessible surface: 595.521	Positive charged surface: 422.965	Negative charged surface: 172.556	Volume: 314.25
Hydrophobic surface: 439.554	Hydrophilic surface: 155.967

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.