MMsINC Database Search


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MMsINC code: MMs00115618

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S=C(Nc1nc(ccc1)C)NC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C17H19N3O2S/c1-11(2)22-14-9-7-13(8-10-14)16(21)20-17(23)19-15-6-4-5-12(3)18-15/h4-11H,1-3H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.479 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -4.88967	SlogP: 3.30402	Reactive groups: 0

Topological Properties
Globularity: 0.0142427	Sterimol/B1: 2.09194	Sterimol/B2: 3.20815	Sterimol/B3: 3.42055
Sterimol/B4: 6.60811	Sterimol/L: 19.4817

Surface and Volume Properties
Accessible surface: 596.827	Positive charged surface: 358.527	Negative charged surface: 238.3	Volume: 316.25
Hydrophobic surface: 433.543	Hydrophilic surface: 163.284

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.