MMsINC Database Search


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

PUBCHEM-ZINC05601283

MMsINC code: MMs03320688

Type: Ionized
Formula: C₁₇H₂₁N₂O₄S-

SMILES:

S(Cc1ccccc1)CC(NC(=O)C(NC(=O)C)=C(C)C)C(=O)[O-]

InChI:

InChI=1/C17H22N2O4S/c1-11(2)15(18-12(3)20)16(21)19-14(17(22)23)10-24-9-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8333 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -3.55479	SlogP: 0.8509	Reactive groups: 0

Topological Properties
Globularity: 0.150545	Sterimol/B1: 3.69874	Sterimol/B2: 3.86244	Sterimol/B3: 5.53403
Sterimol/B4: 7.97008	Sterimol/L: 16.232

Surface and Volume Properties
Accessible surface: 611.557	Positive charged surface: 350.343	Negative charged surface: 261.213	Volume: 333.625
Hydrophobic surface: 456.435	Hydrophilic surface: 155.122

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:

MMs03320687
PUBCHEM-ZINC05601283