MMsINC Database Search


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MMsINC code: MMs00554771

Type: Neutral
Formula: C₁₃H₁₉NO₄S₂

SMILES:

S(=O)(=O)(N(CC)C1CCS(=O)(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO4S2/c1-3-14(12-8-9-19(15,16)10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5561 kcal/mol

Physical Properties
Molecular Weight: 317.43 g/mol	logS: -2.56135	SlogP: 1.19272	Reactive groups: 0

Topological Properties
Globularity: 0.162696	Sterimol/B1: 2.17033	Sterimol/B2: 2.55969	Sterimol/B3: 6.11576
Sterimol/B4: 6.2108	Sterimol/L: 14.688

Surface and Volume Properties
Accessible surface: 499.54	Positive charged surface: 261.906	Negative charged surface: 237.634	Volume: 276.625
Hydrophobic surface: 350.107	Hydrophilic surface: 149.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.