MMsINC Database Search


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MMsINC code: MMs02807185

Type: Neutral
Formula: C₁₁H₁₁NO₂S

SMILES:

S1C(Cc2ccc(cc2)C)C(=O)NC1=O

InChI:

InChI=1/C11H11NO2S/c1-7-2-4-8(5-3-7)6-9-10(13)12-11(14)15-9/h2-5,9H,6H2,1H3,(H,12,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7005 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -3.65039	SlogP: 1.88909	Reactive groups: 0

Topological Properties
Globularity: 0.0537537	Sterimol/B1: 2.61659	Sterimol/B2: 3.48491	Sterimol/B3: 3.79071
Sterimol/B4: 4.30709	Sterimol/L: 13.0149

Surface and Volume Properties
Accessible surface: 414.035	Positive charged surface: 212.803	Negative charged surface: 201.232	Volume: 202.25
Hydrophobic surface: 252.187	Hydrophilic surface: 161.848

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

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Ions/Tautomers related molecules: no related molecules available.