MMsINC Database Search


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MMsINC code: MMs00714370

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1ccnc1NC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C13H14N2O2S/c1-17-11-5-2-10(3-6-11)4-7-12(16)15-13-14-8-9-18-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5156 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.82001	SlogP: 2.72297	Reactive groups: 0

Topological Properties
Globularity: 0.0398835	Sterimol/B1: 2.31711	Sterimol/B2: 2.68152	Sterimol/B3: 3.58616
Sterimol/B4: 4.80642	Sterimol/L: 17.8846

Surface and Volume Properties
Accessible surface: 501.199	Positive charged surface: 328.766	Negative charged surface: 172.432	Volume: 245
Hydrophobic surface: 413.951	Hydrophilic surface: 87.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.