MMsINC Database Search


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

MMsINC code: MMs02409427

Type: Ionized
Formula: C₁₇H₁₅N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(N=Nc2c3c(ccc(O)c3)c(N)cc2)ccc1C

InChI:

InChI=1/C17H15N4O3S/c1-10-2-3-11(8-17(10)25(19,23)24)20-21-16-7-6-15(18)13-5-4-12(22)9-14(13)16/h2-9H,1H3,(H4-,18,19,20,22,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0583 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -4.92596	SlogP: 3.82302	Reactive groups: 0

Topological Properties
Globularity: 0.0141032	Sterimol/B1: 3.11746	Sterimol/B2: 3.14663	Sterimol/B3: 4.31037
Sterimol/B4: 6.48435	Sterimol/L: 15.7762

Surface and Volume Properties
Accessible surface: 573.581	Positive charged surface: 269.397	Negative charged surface: 293.186	Volume: 312.25
Hydrophobic surface: 370.333	Hydrophilic surface: 203.248

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:

MMs02409426
NCID-ZINC04821624