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MMsINC code: MMs03807948

Type: Neutral
Formula: C₁₇H₁₃NO₃S

SMILES:

S1CC(N2C1(c1c(cccc1)C2=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C17H13NO3S/c19-15-12-8-4-5-9-13(12)17(11-6-2-1-3-7-11)18(15)14(10-22-17)16(20)21/h1-9,14H,10H2,(H,20,21)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.103 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.50784	SlogP: 2.855	Reactive groups: 0

Topological Properties
Globularity: 0.289511	Sterimol/B1: 2.48052	Sterimol/B2: 3.33062	Sterimol/B3: 5.34055
Sterimol/B4: 8.66573	Sterimol/L: 12.3257

Surface and Volume Properties
Accessible surface: 497.681	Positive charged surface: 264.622	Negative charged surface: 233.059	Volume: 277.875
Hydrophobic surface: 357.154	Hydrophilic surface: 140.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03807949
PUBCHEM-ZINC06582032