MMsINC Database Search


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MMsINC code: MMs00554215

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S=C1NC(CC(N1C)C(C(=O)c1ccccc1)C(OCC)=O)C

InChI:

InChI=1/C17H22N2O3S/c1-4-22-16(21)14(15(20)12-8-6-5-7-9-12)13-10-11(2)18-17(23)19(13)3/h5-9,11,13-14H,4,10H2,1-3H3,(H,18,23)/t11-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1967 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.22085	SlogP: 2.0157	Reactive groups: 0

Topological Properties
Globularity: 0.213341	Sterimol/B1: 2.38271	Sterimol/B2: 2.50422	Sterimol/B3: 6.03968
Sterimol/B4: 7.93932	Sterimol/L: 14.0706

Surface and Volume Properties
Accessible surface: 566.153	Positive charged surface: 357.642	Negative charged surface: 208.511	Volume: 319
Hydrophobic surface: 408.082	Hydrophilic surface: 158.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.