MMsINC Database Search


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MMsINC code: MMs02761793

Type: Neutral
Formula: C₁₅H₁₅NO₅S₂

SMILES:

S1\C(=C\c2cc(OC)c(OCC(OCC)=O)cc2)\C(=O)NC1=S

InChI:

InChI=1/C15H15NO5S2/c1-3-20-13(17)8-21-10-5-4-9(6-11(10)19-2)7-12-14(18)16-15(22)23-12/h4-7H,3,8H2,1-2H3,(H,16,18,22)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5529 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -5.18008	SlogP: 2.1259	Reactive groups: 1

Topological Properties
Globularity: 0.0256367	Sterimol/B1: 2.87566	Sterimol/B2: 2.89615	Sterimol/B3: 4.3264
Sterimol/B4: 8.33142	Sterimol/L: 19.3376

Surface and Volume Properties
Accessible surface: 608.535	Positive charged surface: 354.443	Negative charged surface: 254.092	Volume: 304
Hydrophobic surface: 338.428	Hydrophilic surface: 270.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.