MMsINC Database Search


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

MMsINC code: MMs03332353

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(CCC(NC(=O)c1nc2c(nc1)cccc2)C(O)=O)C

InChI:

InChI=1/C14H15N3O3S/c1-21-7-6-11(14(19)20)17-13(18)12-8-15-9-4-2-3-5-10(9)16-12/h2-5,8,11H,6-7H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3864 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -2.17262	SlogP: 1.5659	Reactive groups: 0

Topological Properties
Globularity: 0.0964609	Sterimol/B1: 2.33218	Sterimol/B2: 3.16328	Sterimol/B3: 4.14933
Sterimol/B4: 9.00175	Sterimol/L: 14.6007

Surface and Volume Properties
Accessible surface: 550.323	Positive charged surface: 325.796	Negative charged surface: 224.527	Volume: 278
Hydrophobic surface: 346.536	Hydrophilic surface: 203.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03332354
PUBCHEM-ZINC05640996