MMsINC Database Search


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MMsINC code: MMs02283298

Type: Neutral
Formula: C₁₃H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)CCC)c1ccc(N)cc1

InChI:

InChI=1/C13H16N4O2S/c1-2-3-11-8-9-15-13(16-11)17-20(18,19)12-6-4-10(14)5-7-12/h4-9H,2-3,14H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.20273 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -3.30258	SlogP: 1.81207	Reactive groups: 0

Topological Properties
Globularity: 0.134659	Sterimol/B1: 2.61849	Sterimol/B2: 3.90972	Sterimol/B3: 5.52262
Sterimol/B4: 5.71703	Sterimol/L: 15.0462

Surface and Volume Properties
Accessible surface: 514.973	Positive charged surface: 333.259	Negative charged surface: 181.714	Volume: 263.25
Hydrophobic surface: 328.69	Hydrophilic surface: 186.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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.