MMsINC Database Search


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MMsINC code: MMs00398895

Type: Ionized
Formula: C₁₇H₁₈N₅O₃S-

SMILES:

S(CC(=O)NCCC)c1nc2n(c3c(cc(cc3)C)c2nn1)CC(=O)[O-]

InChI:

InChI=1/C17H19N5O3S/c1-3-6-18-13(23)9-26-17-19-16-15(20-21-17)11-7-10(2)4-5-12(11)22(16)8-14(24)25/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9924 kcal/mol

Physical Properties
Molecular Weight: 372.429 g/mol	logS: -6.09935	SlogP: 0.92252	Reactive groups: 0

Topological Properties
Globularity: 0.0174544	Sterimol/B1: 3.60899	Sterimol/B2: 3.69955	Sterimol/B3: 4.73662
Sterimol/B4: 6.31315	Sterimol/L: 19.9048

Surface and Volume Properties
Accessible surface: 646.512	Positive charged surface: 357.302	Negative charged surface: 283.508	Volume: 335.875
Hydrophobic surface: 396.416	Hydrophilic surface: 250.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00398894
ASINEX-ZINC04898915