MMsINC Database Search


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MMsINC code: MMs02026431

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H13NO4S/c1-17(2)22(20,21)10-7-8-13-14(9-10)16(19)12-6-4-3-5-11(12)15(13)18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2632 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -3.79856	SlogP: 1.7123	Reactive groups: 0

Topological Properties
Globularity: 0.0494229	Sterimol/B1: 2.55291	Sterimol/B2: 4.06527	Sterimol/B3: 4.70492
Sterimol/B4: 4.80987	Sterimol/L: 15.4957

Surface and Volume Properties
Accessible surface: 504.957	Positive charged surface: 289.455	Negative charged surface: 215.502	Volume: 274.75
Hydrophobic surface: 377.364	Hydrophilic surface: 127.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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.