MMsINC Database Search


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MMsINC code: MMs02527236

Type: Neutral
Formula: C₂₁H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)C(C#N)c1nc2c(n1C)cccc2

InChI:

InChI=1/C21H22N4O3S/c1-4-25(5-2)29(27,28)16-12-10-15(11-13-16)20(26)17(14-22)21-23-18-8-6-7-9-19(18)24(21)3/h6-13,17H,4-5H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0301 kcal/mol

Physical Properties
Molecular Weight: 410.498 g/mol	logS: -4.4846	SlogP: 3.45308	Reactive groups: 0

Topological Properties
Globularity: 0.0762776	Sterimol/B1: 2.518	Sterimol/B2: 4.09068	Sterimol/B3: 5.54229
Sterimol/B4: 6.56877	Sterimol/L: 18.9742

Surface and Volume Properties
Accessible surface: 670.984	Positive charged surface: 376.494	Negative charged surface: 294.49	Volume: 385.125
Hydrophobic surface: 470.084	Hydrophilic surface: 200.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.