MMsINC Database Search


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MMsINC code: MMs00230824

Type: Neutral
Formula: C₁₆H₁₇NO₃S₂

SMILES:

S1\C(=C/c2cc(O)c(O)cc2)\C(=O)N(C2CCCCC2)C1=S

InChI:

InChI=1/C16H17NO3S2/c18-12-7-6-10(8-13(12)19)9-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h6-9,11,18-19H,1-5H2/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.216 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -4.98519	SlogP: 3.6317	Reactive groups: 0

Topological Properties
Globularity: 0.0442224	Sterimol/B1: 2.55669	Sterimol/B2: 3.40011	Sterimol/B3: 3.70276
Sterimol/B4: 6.14281	Sterimol/L: 17.0264

Surface and Volume Properties
Accessible surface: 544.109	Positive charged surface: 306.374	Negative charged surface: 237.735	Volume: 295.625
Hydrophobic surface: 333.1	Hydrophilic surface: 211.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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.