MMsINC Database Search


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

CHEMDIV-ZINC06184581

MMsINC code: MMs00998104

Type: Ionized
Formula: C₁₈H₁₅N₆O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC=2NC(=O)c3n(cnc3N=2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H16N6O3S/c19-28(26,27)14-8-6-13(7-9-14)21-18-22-16-15(17(25)23-18)24(11-20-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H4,19,21,22,23,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1655 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.423 g/mol	logS: -4.83784	SlogP: 2.0124	Reactive groups: 0

Topological Properties
Globularity: 0.0570198	Sterimol/B1: 2.37541	Sterimol/B2: 3.77223	Sterimol/B3: 4.57593
Sterimol/B4: 5.84676	Sterimol/L: 18.9299

Surface and Volume Properties
Accessible surface: 625.043	Positive charged surface: 325.836	Negative charged surface: 299.208	Volume: 342
Hydrophobic surface: 381.503	Hydrophilic surface: 243.54

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

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:

MMs00998103
CHEMDIV-ZINC06184581