MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02058893

Type: Neutral
Formula: C₁₄H₁₇NO₃S₃

SMILES:

s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)C(C)C

InChI:

InChI=1/C14H17NO3S3/c1-10(2)14(16)15-9-12(11-5-3-7-19-11)21(17,18)13-6-4-8-20-13/h3-8,10,12H,9H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1517 kcal/mol

Physical Properties
Molecular Weight: 343.492 g/mol	logS: -3.64862	SlogP: 3.1923	Reactive groups: 0

Topological Properties
Globularity: 0.0688433	Sterimol/B1: 3.34845	Sterimol/B2: 3.52945	Sterimol/B3: 3.96653
Sterimol/B4: 6.45886	Sterimol/L: 14.9675

Surface and Volume Properties
Accessible surface: 540.372	Positive charged surface: 274.941	Negative charged surface: 265.431	Volume: 300.75
Hydrophobic surface: 427.615	Hydrophilic surface: 112.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.