MMsINC Database Search


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MMsINC code: MMs00244711

Type: Neutral
Formula: C₂₁H₂₀N₆O₂S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)Cc1cccnc1)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C21H20N6O2S/c1-17-4-6-18(7-5-17)14-26(15-19-3-2-12-22-13-19)30(28,29)21-10-8-20(9-11-21)27-16-23-24-25-27/h2-13,16H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5353 kcal/mol

Physical Properties
Molecular Weight: 420.497 g/mol	logS: -3.71847	SlogP: 3.28962	Reactive groups: 0

Topological Properties
Globularity: 0.113037	Sterimol/B1: 2.50867	Sterimol/B2: 2.8931	Sterimol/B3: 5.30373
Sterimol/B4: 8.89428	Sterimol/L: 17.4202

Surface and Volume Properties
Accessible surface: 630.366	Positive charged surface: 335.594	Negative charged surface: 261.24	Volume: 383.375
Hydrophobic surface: 506.287	Hydrophilic surface: 124.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.