MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00533958

Type: Ionized
Formula: C₁₇H₂₀NO₄S-

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C#CC(O)(C)C)C(=O)[O-])C

InChI:

InChI=1/C17H21NO4S/c1-17(2,22)10-8-12-4-6-13(7-5-12)15(19)18-14(16(20)21)9-11-23-3/h4-7,14,22H,9,11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4446 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -4.33463	SlogP: 0.410408	Reactive groups: 0

Topological Properties
Globularity: 0.0512565	Sterimol/B1: 3.47579	Sterimol/B2: 4.12075	Sterimol/B3: 4.86731
Sterimol/B4: 6.16145	Sterimol/L: 17.7799

Surface and Volume Properties
Accessible surface: 633.94	Positive charged surface: 349.676	Negative charged surface: 284.264	Volume: 323.25
Hydrophobic surface: 401.642	Hydrophilic surface: 232.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00533957
CHEMBLOCK-ZINC02867350