MMsINC Database Search


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MMsINC code: MMs00631538

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3O2S/c1-21-15(20)9-12-4-6-14(7-5-12)19-16(22)18-11-13-3-2-8-17-10-13/h2-8,10H,9,11H2,1H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9209 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -3.59779	SlogP: 2.55007	Reactive groups: 1

Topological Properties
Globularity: 0.0396407	Sterimol/B1: 2.52568	Sterimol/B2: 2.58878	Sterimol/B3: 5.00024
Sterimol/B4: 5.03375	Sterimol/L: 20.3436

Surface and Volume Properties
Accessible surface: 583.22	Positive charged surface: 401.024	Negative charged surface: 182.196	Volume: 298.25
Hydrophobic surface: 435.042	Hydrophilic surface: 148.178

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.