MMsINC Database Search


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MMsINC code: MMs01428970

Type: Neutral
Formula: C₁₇H₁₅NO₅S

SMILES:

S(Oc1ccccc1C(OCC#N)=O)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C17H15NO5S/c1-12-7-8-13(2)16(11-12)24(20,21)23-15-6-4-3-5-14(15)17(19)22-10-9-18/h3-8,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6757 kcal/mol

Physical Properties
Molecular Weight: 345.375 g/mol	logS: -4.8757	SlogP: 2.75152	Reactive groups: 0

Topological Properties
Globularity: 0.119221	Sterimol/B1: 2.49902	Sterimol/B2: 3.40671	Sterimol/B3: 5.10997
Sterimol/B4: 6.49184	Sterimol/L: 16.6258

Surface and Volume Properties
Accessible surface: 566.046	Positive charged surface: 301.915	Negative charged surface: 264.131	Volume: 303.875
Hydrophobic surface: 394.508	Hydrophilic surface: 171.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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.