MMsINC Database Search


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MMsINC code: MMs01860550

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1c2nc3c(nc2N(C1)CCCOC)cccc3)c1ccc(cc1C)C

InChI:

InChI=1/C21H24N4O3S/c1-15-9-10-19(16(2)13-15)29(26,27)25-14-24(11-6-12-28-3)20-21(25)23-18-8-5-4-7-17(18)22-20/h4-5,7-10,13H,6,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.72 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -3.80457	SlogP: 3.25594	Reactive groups: 0

Topological Properties
Globularity: 0.075451	Sterimol/B1: 2.45857	Sterimol/B2: 4.86472	Sterimol/B3: 6.34369
Sterimol/B4: 7.88549	Sterimol/L: 18.6892

Surface and Volume Properties
Accessible surface: 678.815	Positive charged surface: 443.169	Negative charged surface: 235.645	Volume: 381
Hydrophobic surface: 569.837	Hydrophilic surface: 108.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.