MMsINC Database Search


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MMsINC code: MMs00218686

Type: Neutral
Formula: C₂₁H₂₂N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(OCC)=O)c1nnc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N4O3S/c1-4-28-20(27)16-7-5-6-8-17(16)22-18(26)13-29-21-24-23-19(25(21)3)15-11-9-14(2)10-12-15/h5-12H,4,13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7147 kcal/mol

Physical Properties
Molecular Weight: 410.498 g/mol	logS: -7.36548	SlogP: 4.05722	Reactive groups: 0

Topological Properties
Globularity: 0.0182318	Sterimol/B1: 2.5703	Sterimol/B2: 2.7924	Sterimol/B3: 3.96333
Sterimol/B4: 9.47658	Sterimol/L: 21.8625

Surface and Volume Properties
Accessible surface: 722	Positive charged surface: 450.024	Negative charged surface: 271.976	Volume: 383.75
Hydrophobic surface: 563.858	Hydrophilic surface: 158.142

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.