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MMsINC code: MMs02124206

Type: Neutral
Formula: C₁₂H₁₃NO₃S

SMILES:

s1cccc1CC(=O)N1CC2C(C2)C1C(O)=O

InChI:

InChI=1/C12H13NO3S/c14-10(5-8-2-1-3-17-8)13-6-7-4-9(7)11(13)12(15)16/h1-3,7,9,11H,4-6H2,(H,15,16)/t7-,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5048 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -1.94111	SlogP: 1.22207	Reactive groups: 0

Topological Properties
Globularity: 0.107408	Sterimol/B1: 3.16952	Sterimol/B2: 3.51701	Sterimol/B3: 4.34229
Sterimol/B4: 4.71854	Sterimol/L: 13.0821

Surface and Volume Properties
Accessible surface: 457.3	Positive charged surface: 256.196	Negative charged surface: 201.105	Volume: 228.75
Hydrophobic surface: 321.656	Hydrophilic surface: 135.644

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

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

MMs02124207
KEYORGANICS-ZINC04108770