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MMsINC code: MMs03466369

Type: Neutral
Formula: C₂₀H₂₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN(CC)CC)c1ccccc1

InChI:

InChI=1/C20H26N4O2S/c1-4-24(5-2)14-13-20-21-18-15-16(11-12-19(18)23(20)3)22-27(25,26)17-9-7-6-8-10-17/h6-12,15,22H,4-5,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2883 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -3.77959	SlogP: 3.61757	Reactive groups: 0

Topological Properties
Globularity: 0.103139	Sterimol/B1: 2.36695	Sterimol/B2: 3.36549	Sterimol/B3: 6.76759
Sterimol/B4: 7.20384	Sterimol/L: 17.3347

Surface and Volume Properties
Accessible surface: 669.289	Positive charged surface: 438.57	Negative charged surface: 230.719	Volume: 375.625
Hydrophobic surface: 518.374	Hydrophilic surface: 150.915

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

MMs03466370
PUBCHEM-ZINC05966569