MMsINC Database Search


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MMsINC code: MMs00075106

Type: Neutral
Formula: C₁₃H₁₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C13H14N4O3S/c1-2-12(18)16-10-4-6-11(7-5-10)21(19,20)17-13-14-8-3-9-15-13/h3-9H,2H2,1H3,(H,16,18)(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.67731 kcal/mol

Physical Properties
Molecular Weight: 306.346 g/mol	logS: -2.96254	SlogP: 1.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0521234	Sterimol/B1: 2.89096	Sterimol/B2: 4.22933	Sterimol/B3: 4.52535
Sterimol/B4: 5.43232	Sterimol/L: 16.4692

Surface and Volume Properties
Accessible surface: 512.547	Positive charged surface: 325.465	Negative charged surface: 187.082	Volume: 265.125
Hydrophobic surface: 336.371	Hydrophilic surface: 176.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.