MMsINC Database Search


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MMsINC code: MMs01322661

Type: Neutral
Formula: C₁₇H₁₁NO₄S

SMILES:

S(Oc1ccccc1)(=O)(=O)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C17H11NO4S/c19-17-13-8-4-7-12-15(10-9-14(18-17)16(12)13)23(20,21)22-11-5-2-1-3-6-11/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.282 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -5.68458	SlogP: 3.1732	Reactive groups: 0

Topological Properties
Globularity: 0.141976	Sterimol/B1: 2.70751	Sterimol/B2: 3.36576	Sterimol/B3: 4.69121
Sterimol/B4: 7.11532	Sterimol/L: 12.7861

Surface and Volume Properties
Accessible surface: 481.018	Positive charged surface: 239.377	Negative charged surface: 235.881	Volume: 271.125
Hydrophobic surface: 327.362	Hydrophilic surface: 153.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.