MMsINC Database Search


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MMsINC code: MMs01937508

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1nn(c2nc3cc(ccc3cc12)C)CCC)c1ccccc1

InChI:

InChI=1/C20H20N4O2S/c1-3-11-24-20-17(13-15-10-9-14(2)12-18(15)21-20)19(22-24)23-27(25,26)16-7-5-4-6-8-16/h4-10,12-13H,3,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2515 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -6.36321	SlogP: 4.37012	Reactive groups: 0

Topological Properties
Globularity: 0.085973	Sterimol/B1: 1.969	Sterimol/B2: 4.08622	Sterimol/B3: 4.5723
Sterimol/B4: 10.0265	Sterimol/L: 16.4269

Surface and Volume Properties
Accessible surface: 619.157	Positive charged surface: 352.042	Negative charged surface: 256.748	Volume: 352.875
Hydrophobic surface: 490.11	Hydrophilic surface: 129.047

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.