MMsINC Database Search


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MMsINC code: MMs03107715

Type: Neutral
Formula: C₁₃H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1ncnc(N(C)C)c1)C

InChI:

InChI=1/C13H16N4O2S/c1-17(2)13-8-12(14-9-15-13)10-5-4-6-11(7-10)16-20(3,18)19/h4-9,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1639 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -2.75957	SlogP: 1.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0443771	Sterimol/B1: 3.22534	Sterimol/B2: 3.25062	Sterimol/B3: 3.49498
Sterimol/B4: 6.61472	Sterimol/L: 16.0093

Surface and Volume Properties
Accessible surface: 514.046	Positive charged surface: 350.111	Negative charged surface: 159.701	Volume: 267.5
Hydrophobic surface: 363.054	Hydrophilic surface: 150.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.