MMsINC Database Search


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MMsINC code: MMs00851226

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)NCC(C)C

InChI:

InChI=1/C12H14N2O2S/c1-8(2)7-13-12(15)9-6-10(16-14-9)11-4-3-5-17-11/h3-6,8H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0792 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.07876	SlogP: 2.7889	Reactive groups: 0

Topological Properties
Globularity: 0.0188273	Sterimol/B1: 2.23547	Sterimol/B2: 2.44966	Sterimol/B3: 3.55013
Sterimol/B4: 5.16829	Sterimol/L: 16.9831

Surface and Volume Properties
Accessible surface: 491.373	Positive charged surface: 266.702	Negative charged surface: 224.671	Volume: 234.75
Hydrophobic surface: 374.206	Hydrophilic surface: 117.167

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.