MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02446075

Type: Neutral
Formula: C₉H₁₀N₂O₂S

SMILES:

s1cccc1C1(NC(=O)N(C)C1=O)C

InChI:

InChI=1/C9H10N2O2S/c1-9(6-4-3-5-14-6)7(12)11(2)8(13)10-9/h3-5H,1-2H3,(H,10,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.957 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -1.93627	SlogP: 1.4564	Reactive groups: 0

Topological Properties
Globularity: 0.228316	Sterimol/B1: 2.15349	Sterimol/B2: 2.48936	Sterimol/B3: 5.14169
Sterimol/B4: 5.53899	Sterimol/L: 11.2088

Surface and Volume Properties
Accessible surface: 388.654	Positive charged surface: 220.224	Negative charged surface: 168.43	Volume: 185.875
Hydrophobic surface: 279.345	Hydrophilic surface: 109.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.