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MMsINC code: MMs01062635

Type: Ionized
Formula: C₁₈H₁₇N₂O₃S-

SMILES:

S(CC1Nc2c(NC1=O)cc(cc2)C(=O)[O-])Cc1ccccc1C

InChI:

InChI=1/C18H18N2O3S/c1-11-4-2-3-5-13(11)9-24-10-16-17(21)20-15-8-12(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4815 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.99582	SlogP: 2.29092	Reactive groups: 0

Topological Properties
Globularity: 0.0793204	Sterimol/B1: 2.43249	Sterimol/B2: 4.07513	Sterimol/B3: 4.53649
Sterimol/B4: 7.35594	Sterimol/L: 16.0727

Surface and Volume Properties
Accessible surface: 553.699	Positive charged surface: 286.86	Negative charged surface: 266.84	Volume: 318.25
Hydrophobic surface: 351.843	Hydrophilic surface: 201.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01062634
CHEMDIV-ZINC06919013