MMsINC Database Search


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

MMsINC code: MMs03330428

Type: Ionized
Formula: C₁₅H₁₈N₃O₂S-

SMILES:

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

InChI:

InChI=1/C15H19N3O2S/c1-9(2)17-15(21)18-13(14(19)20)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2001 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -3.85095	SlogP: 0.70137	Reactive groups: 1

Topological Properties
Globularity: 0.19328	Sterimol/B1: 4.10642	Sterimol/B2: 4.54851	Sterimol/B3: 5.37716
Sterimol/B4: 6.89639	Sterimol/L: 12.1989

Surface and Volume Properties
Accessible surface: 510.639	Positive charged surface: 296.262	Negative charged surface: 211.409	Volume: 293.25
Hydrophobic surface: 288.784	Hydrophilic surface: 221.855

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03330427
PUBCHEM-ZINC05633250