MMsINC Database Search


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

MMsINC code: MMs01742270

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S=C(Nc1ccccc1)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C18H17N3O2S/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h1-9,11,16,19H,10H2,(H,22,23)(H2,20,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.14 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.75994	SlogP: 3.15017	Reactive groups: 0

Topological Properties
Globularity: 0.120426	Sterimol/B1: 3.30572	Sterimol/B2: 4.59879	Sterimol/B3: 5.02812
Sterimol/B4: 7.70854	Sterimol/L: 13.8838

Surface and Volume Properties
Accessible surface: 571.017	Positive charged surface: 310.718	Negative charged surface: 257.235	Volume: 314.125
Hydrophobic surface: 382.326	Hydrophilic surface: 188.691

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01742271
IBS-ZINC00504287