MMsINC Database Search


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MMsINC code: MMs00964579

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(N(C)C)cc1)C)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.27 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -3.75486	SlogP: 2.5041	Reactive groups: 0

Topological Properties
Globularity: 0.0563883	Sterimol/B1: 2.95873	Sterimol/B2: 4.77462	Sterimol/B3: 4.99947
Sterimol/B4: 6.39155	Sterimol/L: 17.9817

Surface and Volume Properties
Accessible surface: 634.558	Positive charged surface: 436.371	Negative charged surface: 195.031	Volume: 384
Hydrophobic surface: 537.738	Hydrophilic surface: 96.82

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.