MMsINC Database Search


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MMsINC code: MMs03889439

Type: Neutral
Formula: C₁₂H₁₅NO₂S

SMILES:

S1CC(NC(=O)Cc2ccccc2)C(O)C1

InChI:

InChI=1/C12H15NO2S/c14-11-8-16-7-10(11)13-12(15)6-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,13,15)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.364 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -2.53066	SlogP: 0.82157	Reactive groups: 0

Topological Properties
Globularity: 0.0723519	Sterimol/B1: 2.41843	Sterimol/B2: 3.82438	Sterimol/B3: 3.9743
Sterimol/B4: 4.30185	Sterimol/L: 14.5703

Surface and Volume Properties
Accessible surface: 465.187	Positive charged surface: 295.746	Negative charged surface: 169.441	Volume: 225.625
Hydrophobic surface: 335.62	Hydrophilic surface: 129.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.