MMsINC Database Search


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MMsINC code: MMs00597581

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

s1cccc1C1NC(=O)NC(C)=C1C(=O)C

InChI:

InChI=1/C11H12N2O2S/c1-6-9(7(2)14)10(13-11(15)12-6)8-4-3-5-16-8/h3-5,10H,1-2H3,(H2,12,13,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.45997 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.25477	SlogP: 2.0605	Reactive groups: 1

Topological Properties
Globularity: 0.233019	Sterimol/B1: 2.54509	Sterimol/B2: 4.414	Sterimol/B3: 4.57003
Sterimol/B4: 5.68494	Sterimol/L: 11.5255

Surface and Volume Properties
Accessible surface: 422.845	Positive charged surface: 221.571	Negative charged surface: 201.275	Volume: 214.25
Hydrophobic surface: 301.086	Hydrophilic surface: 121.759

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.