MMsINC Database Search


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

MICROSOURCE-ZINC03977819

MMsINC code: MMs02188404

Type: Ionized
Formula: C₁₇H₁₈N₃O₄S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N=C)c1ccccc1

InChI:

InChI=1/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/p-1/t10-,11+,12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.475 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -3.50711	SlogP: -0.1792	Reactive groups: 0

Topological Properties
Globularity: 0.12533	Sterimol/B1: 2.99046	Sterimol/B2: 3.84251	Sterimol/B3: 5.95172
Sterimol/B4: 6.3596	Sterimol/L: 14.0278

Surface and Volume Properties
Accessible surface: 588.874	Positive charged surface: 313.484	Negative charged surface: 249.118	Volume: 328
Hydrophobic surface: 338.72	Hydrophilic surface: 250.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02188403
MICROSOURCE-ZINC03977819