MMsINC Database Search


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MMsINC code: MMs02567220

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C20H22N4O2S/c1-15-14-16(2)23-20(22-15)24-18-8-10-19(11-9-18)27(25,26)21-13-12-17-6-4-3-5-7-17/h3-11,14,21H,12-13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1035 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -4.80393	SlogP: 3.35801	Reactive groups: 0

Topological Properties
Globularity: 0.0389257	Sterimol/B1: 3.28382	Sterimol/B2: 3.62242	Sterimol/B3: 3.93054
Sterimol/B4: 7.23446	Sterimol/L: 18.9578

Surface and Volume Properties
Accessible surface: 676.724	Positive charged surface: 402.262	Negative charged surface: 274.461	Volume: 364.375
Hydrophobic surface: 548.133	Hydrophilic surface: 128.591

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.