MMsINC Database Search


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MMsINC code: MMs00117595

Type: Neutral
Formula: C₁₃H₁₅NO₂S

SMILES:

S1CCC(NC(=O)c2cc(C)c(cc2)C)C1=O

InChI:

InChI=1/C13H15NO2S/c1-8-3-4-10(7-9(8)2)12(15)14-11-5-6-17-13(11)16/h3-4,7,11H,5-6H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1556 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -4.20865	SlogP: 2.06534	Reactive groups: 0

Topological Properties
Globularity: 0.0380118	Sterimol/B1: 2.87677	Sterimol/B2: 3.32662	Sterimol/B3: 3.68358
Sterimol/B4: 5.29016	Sterimol/L: 14.355

Surface and Volume Properties
Accessible surface: 469.585	Positive charged surface: 262.843	Negative charged surface: 206.743	Volume: 236.25
Hydrophobic surface: 347.586	Hydrophilic surface: 121.999

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.