MMsINC Database Search


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MMsINC code: MMs00371954

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S(CC(=O)C1=Cc2c(OC1=O)cccc2)c1ncccc1

InChI:

InChI=1/C16H11NO3S/c18-13(10-21-15-7-3-4-8-17-15)12-9-11-5-1-2-6-14(11)20-16(12)19/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7262 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.9808	SlogP: 2.7454	Reactive groups: 1

Topological Properties
Globularity: 0.00381817	Sterimol/B1: 2.21508	Sterimol/B2: 2.53374	Sterimol/B3: 3.86659
Sterimol/B4: 4.57644	Sterimol/L: 17.4592

Surface and Volume Properties
Accessible surface: 521.055	Positive charged surface: 281.729	Negative charged surface: 239.326	Volume: 266.375
Hydrophobic surface: 395.287	Hydrophilic surface: 125.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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.