MMsINC Database Search


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MMsINC code: MMs01942753

Type: Neutral
Formula: C₁₆H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C)C

InChI:

InChI=1/C16H20N4O2S/c1-10(2)9-20-16-13(15(18-20)19-23(4,21)22)8-12-6-5-11(3)7-14(12)17-16/h5-8,10H,9H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5453 kcal/mol

Physical Properties
Molecular Weight: 332.428 g/mol	logS: -4.74112	SlogP: 3.18682	Reactive groups: 0

Topological Properties
Globularity: 0.0654158	Sterimol/B1: 3.06581	Sterimol/B2: 3.83003	Sterimol/B3: 5.62629
Sterimol/B4: 6.85163	Sterimol/L: 15.018

Surface and Volume Properties
Accessible surface: 578.245	Positive charged surface: 346.651	Negative charged surface: 220.988	Volume: 308.375
Hydrophobic surface: 436.453	Hydrophilic surface: 141.792

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.