MMsINC Database Search


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MMsINC code: MMs00684298

Type: Neutral
Formula: C₁₇H₁₃NO₃S

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H13NO3S/c19-14-8-6-12(7-9-14)10-15-16(20)18(17(21)22-15)11-13-4-2-1-3-5-13/h1-10,19H,11H2/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8974 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.39062	SlogP: 3.8951	Reactive groups: 0

Topological Properties
Globularity: 0.065683	Sterimol/B1: 2.29089	Sterimol/B2: 3.32203	Sterimol/B3: 5.28905
Sterimol/B4: 5.58697	Sterimol/L: 16.3299

Surface and Volume Properties
Accessible surface: 531.688	Positive charged surface: 277.624	Negative charged surface: 254.064	Volume: 282.375
Hydrophobic surface: 372.93	Hydrophilic surface: 158.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.