MMsINC Database Search


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

MMsINC code: MMs01937133

Type: Ionized
Formula: C₁₈H₁₇N₂O₂S-

SMILES:

S(CCC(Nc1c2c(nc3c1cccc3)cccc2)C(=O)[O-])C

InChI:

InChI=1/C18H18N2O2S/c1-23-11-10-16(18(21)22)20-17-12-6-2-4-8-14(12)19-15-9-5-3-7-13(15)17/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.622 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -5.0665	SlogP: 2.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0892679	Sterimol/B1: 2.35703	Sterimol/B2: 5.1998	Sterimol/B3: 6.05647
Sterimol/B4: 6.74851	Sterimol/L: 15.5132

Surface and Volume Properties
Accessible surface: 558.419	Positive charged surface: 282.883	Negative charged surface: 267.443	Volume: 309
Hydrophobic surface: 412.028	Hydrophilic surface: 146.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01937132
IBS-ZINC05298452