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MMsINC code: MMs01183195

Type: Tautomer
Formula: C₁₃H₁₇NO₃S₂

SMILES:

S1CC(=O)N(C(CC(C)C)C(O)=O)C1c1sccc1

InChI:

InChI=1/C13H17NO3S2/c1-8(2)6-9(13(16)17)14-11(15)7-19-12(14)10-4-3-5-18-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3919 kcal/mol

Physical Properties
Molecular Weight: 299.415 g/mol	logS: -3.8084	SlogP: 2.9169	Reactive groups: 0

Topological Properties
Globularity: 0.272131	Sterimol/B1: 3.80978	Sterimol/B2: 3.87211	Sterimol/B3: 4.00162
Sterimol/B4: 7.05779	Sterimol/L: 11.3488

Surface and Volume Properties
Accessible surface: 475.434	Positive charged surface: 276.412	Negative charged surface: 199.022	Volume: 269.25
Hydrophobic surface: 300.943	Hydrophilic surface: 174.491

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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Parent related molecule:

MMs01183194
COMGENEX-ZINC06688280