MMsINC Database Search


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MMsINC code: MMs02251687

Type: Ionized
Formula: C₁₄H₁₁N₄O₃S-

SMILES:

S=C(Nc1cnc(nc1C(=O)[O-])C)NC(=O)c1ccccc1

InChI:

InChI=1/C14H12N4O3S/c1-8-15-7-10(11(16-8)13(20)21)17-14(22)18-12(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,20,21)(H2,17,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.796 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -4.09628	SlogP: 0.27532	Reactive groups: 0

Topological Properties
Globularity: 0.0118797	Sterimol/B1: 2.52804	Sterimol/B2: 3.04389	Sterimol/B3: 4.95465
Sterimol/B4: 5.51752	Sterimol/L: 16.9963

Surface and Volume Properties
Accessible surface: 536.979	Positive charged surface: 272.476	Negative charged surface: 264.503	Volume: 273.5
Hydrophobic surface: 314.889	Hydrophilic surface: 222.09

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02251686
NCID-ZINC01597933