MMsINC Database Search


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

MMsINC code: MMs00234431

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

S1C(N(C)c2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C10H10N2O2S/c1-12(7-5-3-2-4-6-7)9-8(13)11-10(14)15-9/h2-6,9H,1H3,(H,11,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6327 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.94958	SlogP: 1.4319	Reactive groups: 0

Topological Properties
Globularity: 0.0762113	Sterimol/B1: 2.09735	Sterimol/B2: 3.63391	Sterimol/B3: 4.0889
Sterimol/B4: 5.76238	Sterimol/L: 12.9991

Surface and Volume Properties
Accessible surface: 396.947	Positive charged surface: 200.166	Negative charged surface: 196.781	Volume: 196.25
Hydrophobic surface: 232.113	Hydrophilic surface: 164.834

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.