MMsINC Database Search


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MMsINC code: MMs00307467

Type: Ionized
Formula: C₁₃H₁₄ClN₄O₂S-

SMILES:

Clc1cc(NCc2nnc(SCC(=O)[O-])n2C)ccc1C

InChI:

InChI=1/C13H15ClN4O2S/c1-8-3-4-9(5-10(8)14)15-6-11-16-17-13(18(11)2)21-7-12(19)20/h3-5,15H,6-7H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5164 kcal/mol

Physical Properties
Molecular Weight: 325.8 g/mol	logS: -4.04776	SlogP: 1.85662	Reactive groups: 0

Topological Properties
Globularity: 0.0438309	Sterimol/B1: 3.43572	Sterimol/B2: 3.59756	Sterimol/B3: 3.71208
Sterimol/B4: 4.7771	Sterimol/L: 18.3891

Surface and Volume Properties
Accessible surface: 562.004	Positive charged surface: 280.383	Negative charged surface: 281.622	Volume: 285.125
Hydrophobic surface: 372.155	Hydrophilic surface: 189.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00307466
ASINEX-ZINC04130250