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MMsINC code: MMs03808153

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)=100.14 kcal/mol

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

Topological Properties
Globularity: 0.215917	Sterimol/B1: 2.34814	Sterimol/B2: 3.63329	Sterimol/B3: 4.64683
Sterimol/B4: 7.74187	Sterimol/L: 12.5209

Surface and Volume Properties
Accessible surface: 477.117	Positive charged surface: 262.311	Negative charged surface: 214.806	Volume: 275.625
Hydrophobic surface: 339.82	Hydrophilic surface: 137.297

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

MMs03808154
PUBCHEM-ZINC06582315