MMsINC Database Search


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MMsINC code: MMs03473022

Type: Ionized
Formula: C₁₃H₁₄N₄O₄S

SMILES:

S1C2N(C(=O)C2NC(=O)C2C=N[N+](=C2)C)C(C(=O)[O-])=C(C1)C

InChI:

InChI=1/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)15-10(18)7-3-14-16(2)4-7/h3-4,7-8,12H,5H2,1-2H3,(H-,15,18,20,21)/t7-,8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3252 kcal/mol

Physical Properties
Molecular Weight: 322.345 g/mol	logS: -1.98609	SlogP: -2.2611	Reactive groups: 0

Topological Properties
Globularity: 0.0402372	Sterimol/B1: 2.63871	Sterimol/B2: 3.70165	Sterimol/B3: 4.36767
Sterimol/B4: 4.81622	Sterimol/L: 16.7235

Surface and Volume Properties
Accessible surface: 536.563	Positive charged surface: 304.446	Negative charged surface: 205.522	Volume: 275.75
Hydrophobic surface: 272.382	Hydrophilic surface: 264.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03473021
PUBCHEM-ZINC05977605