MMsINC Database Search


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MMsINC code: MMs02019513

Type: Neutral
Formula: C₂₃H₁₇NO₄S

SMILES:

s1c2c(cccc2)c(NC(=O)c2cc(Oc3ccccc3)ccc2)c1C(OC)=O

InChI:

InChI=1/C23H17NO4S/c1-27-23(26)21-20(18-12-5-6-13-19(18)29-21)24-22(25)15-8-7-11-17(14-15)28-16-9-3-2-4-10-16/h2-14H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.656 kcal/mol

Physical Properties
Molecular Weight: 403.458 g/mol	logS: -7.17266	SlogP: 5.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0357693	Sterimol/B1: 2.61306	Sterimol/B2: 3.27197	Sterimol/B3: 3.75562
Sterimol/B4: 10.2814	Sterimol/L: 17.8221

Surface and Volume Properties
Accessible surface: 658.753	Positive charged surface: 366.962	Negative charged surface: 287.328	Volume: 368.125
Hydrophobic surface: 605.112	Hydrophilic surface: 53.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.