MMsINC Database Search


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MMsINC code: MMs02466913

Type: Ionized
Formula: C₁₇H₁₅N₆O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=Nc2c(n(nc2C)C(=O)c2ccncc2)C)cc1

InChI:

InChI=1/C17H15N6O3S/c1-11-16(21-20-14-3-5-15(6-4-14)27(18,25)26)12(2)23(22-11)17(24)13-7-9-19-10-8-13/h3-10H,1-2H3,(H-,18,25,26)/q-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6911 kcal/mol

Physical Properties
Molecular Weight: 383.412 g/mol	logS: -3.38258	SlogP: 2.97044	Reactive groups: 0

Topological Properties
Globularity: 0.0234693	Sterimol/B1: 2.16374	Sterimol/B2: 3.14308	Sterimol/B3: 3.36613
Sterimol/B4: 7.06187	Sterimol/L: 19.709

Surface and Volume Properties
Accessible surface: 630.398	Positive charged surface: 339.47	Negative charged surface: 290.928	Volume: 334.875
Hydrophobic surface: 468.192	Hydrophilic surface: 162.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02466912
NCID-ZINC05493463