MMsINC Database Search


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MMsINC code: MMs00565115

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(CC(=O)NC(C(OC)=O)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H19N3O3S/c1-11-9-12(2)19-17(18-11)24-10-14(21)20-15(16(22)23-3)13-7-5-4-6-8-13/h4-9,15H,10H2,1-3H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1591 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.8863	SlogP: 2.31154	Reactive groups: 0

Topological Properties
Globularity: 0.0605342	Sterimol/B1: 2.58042	Sterimol/B2: 2.63356	Sterimol/B3: 5.05524
Sterimol/B4: 7.8219	Sterimol/L: 17.4854

Surface and Volume Properties
Accessible surface: 634.467	Positive charged surface: 401.315	Negative charged surface: 233.152	Volume: 324.625
Hydrophobic surface: 513.745	Hydrophilic surface: 120.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.