MMsINC Database Search


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MMsINC code: MMs03411526

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S

SMILES:

S1(=O)(=O)N(c2cccnc2N(c2ncccc12)CC)C

InChI:

InChI=1/C13H14N4O2S/c1-3-17-12-10(6-4-8-14-12)16(2)20(18,19)11-7-5-9-15-13(11)17/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0112 kcal/mol

Physical Properties
Molecular Weight: 290.347 g/mol	logS: -1.66152	SlogP: 1.7731	Reactive groups: 0

Topological Properties
Globularity: 0.263713	Sterimol/B1: 2.15903	Sterimol/B2: 3.10184	Sterimol/B3: 4.53221
Sterimol/B4: 8.25873	Sterimol/L: 12.2895

Surface and Volume Properties
Accessible surface: 462.912	Positive charged surface: 314.418	Negative charged surface: 148.494	Volume: 253.125
Hydrophobic surface: 367.011	Hydrophilic surface: 95.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.