MMsINC Database Search


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MMsINC code: MMs00068102

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)N)cccc2

InChI:

InChI=1/C10H10N2O2S/c11-9(13)5-8-10(14)12-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,13)(H,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8552 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.91769	SlogP: 0.9748	Reactive groups: 0

Topological Properties
Globularity: 0.140793	Sterimol/B1: 2.54568	Sterimol/B2: 3.47296	Sterimol/B3: 4.61189
Sterimol/B4: 5.58457	Sterimol/L: 11.2942

Surface and Volume Properties
Accessible surface: 396.414	Positive charged surface: 220.058	Negative charged surface: 176.356	Volume: 193.25
Hydrophobic surface: 202.457	Hydrophilic surface: 193.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.