MMsINC Database Search


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MMsINC code: MMs00270815

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

S(Cc1cc(ccc1)C)CCNC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H20N2O4S2/c1-14-5-4-6-15(11-14)13-26-10-9-20-18(22)12-21-19(23)16-7-2-3-8-17(16)27(21,24)25/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0908 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -5.23274	SlogP: 2.45552	Reactive groups: 0

Topological Properties
Globularity: 0.0364131	Sterimol/B1: 2.20213	Sterimol/B2: 3.72735	Sterimol/B3: 3.96379
Sterimol/B4: 6.69102	Sterimol/L: 21.5262

Surface and Volume Properties
Accessible surface: 686.949	Positive charged surface: 386.137	Negative charged surface: 300.812	Volume: 357.75
Hydrophobic surface: 508.534	Hydrophilic surface: 178.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.