MMsINC Database Search


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MMsINC code: MMs00116193

Type: Neutral
Formula: C₁₁H₁₀N₂O₂S

SMILES:

s1ccnc1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C11H10N2O2S/c1-15-9-4-2-3-8(7-9)10(14)13-11-12-5-6-16-11/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9712 kcal/mol

Physical Properties
Molecular Weight: 234.279 g/mol	logS: -2.87662	SlogP: 2.404	Reactive groups: 0

Topological Properties
Globularity: 0.00423289	Sterimol/B1: 2.37426	Sterimol/B2: 2.37486	Sterimol/B3: 2.8282
Sterimol/B4: 5.23948	Sterimol/L: 15.2265

Surface and Volume Properties
Accessible surface: 437.658	Positive charged surface: 268.561	Negative charged surface: 169.097	Volume: 209.75
Hydrophobic surface: 356.2	Hydrophilic surface: 81.458

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.