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MMsINC code: MMs00277485

Type: Neutral
Formula: C₁₃H₁₃N₅O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)N)C=1NC(=O)C=C(N=1)N

InChI:

InChI=1/C13H13N5O3S/c14-9-5-10(19)18-13(17-9)22-6-11(20)16-8-4-2-1-3-7(8)12(15)21/h1-5H,6H2,(H2,15,21)(H,16,20)(H3,14,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6281 kcal/mol

Physical Properties
Molecular Weight: 319.345 g/mol	logS: -4.00911	SlogP: -0.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0119139	Sterimol/B1: 2.38611	Sterimol/B2: 2.86732	Sterimol/B3: 3.40411
Sterimol/B4: 6.3368	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 542.698	Positive charged surface: 320.892	Negative charged surface: 221.805	Volume: 269.375
Hydrophobic surface: 214.129	Hydrophilic surface: 328.569

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.