MMsINC Database Search


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

MMsINC code: MMs01537762

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S-

SMILES:

S1C(Nc2cc(ccc2)C)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H16N2O4S/c1-11-4-2-7-14(8-11)19-15-16(21)20(18(24)25-15)10-12-5-3-6-13(9-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6318 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -5.18431	SlogP: 2.25852	Reactive groups: 0

Topological Properties
Globularity: 0.100662	Sterimol/B1: 2.19561	Sterimol/B2: 4.27759	Sterimol/B3: 5.68799
Sterimol/B4: 6.55143	Sterimol/L: 17.0057

Surface and Volume Properties
Accessible surface: 596.702	Positive charged surface: 288.155	Negative charged surface: 308.547	Volume: 317.875
Hydrophobic surface: 380.694	Hydrophilic surface: 216.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01537761
ENAMINE-ZINC04271918