MMsINC Database Search


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MMsINC code: MMs00258760

Type: Neutral
Formula: C₁₅H₁₅NO₅S₂

SMILES:

S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(C(C(O)=O)C)C1=S

InChI:

InChI=1/C15H15NO5S2/c1-3-21-11-6-9(4-5-10(11)17)7-12-13(18)16(15(22)23-12)8(2)14(19)20/h4-8,17H,3H2,1-2H3,(H,19,20)/b12-7-/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.498 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -4.57664	SlogP: 2.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0335236	Sterimol/B1: 2.56577	Sterimol/B2: 3.18584	Sterimol/B3: 3.57179
Sterimol/B4: 6.7506	Sterimol/L: 17.2863

Surface and Volume Properties
Accessible surface: 570.52	Positive charged surface: 309.45	Negative charged surface: 261.07	Volume: 298.875
Hydrophobic surface: 276.006	Hydrophilic surface: 294.514

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00258761
ASINEX-ZINC01826292