MMsINC Database Search


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MMsINC code: MMs00048511

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

s1c2ncccc2c(N)c1C(OCC)=O

InChI:

InChI=1/C10H10N2O2S/c1-2-14-10(13)8-7(11)6-4-3-5-12-9(6)15-8/h3-5H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4918 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.97441	SlogP: 2.0552	Reactive groups: 0

Topological Properties
Globularity: 0.010336	Sterimol/B1: 2.37525	Sterimol/B2: 2.37574	Sterimol/B3: 2.98574
Sterimol/B4: 5.13545	Sterimol/L: 14.4249

Surface and Volume Properties
Accessible surface: 420.039	Positive charged surface: 258.294	Negative charged surface: 155.495	Volume: 197.25
Hydrophobic surface: 292.73	Hydrophilic surface: 127.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.