MMsINC Database Search


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MMsINC code: MMs01248641

Type: Neutral
Formula: C₂₂H₂₅N₅O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCCN(C)C)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C22H25N5O2S/c1-15-9-11-16(12-10-15)30(28,29)20-19-22(25-18-8-5-4-7-17(18)24-19)27(21(20)23)14-6-13-26(2)3/h4-5,7-12H,6,13-14,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.125 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -5.11668	SlogP: 3.52602	Reactive groups: 0

Topological Properties
Globularity: 0.0790015	Sterimol/B1: 2.2054	Sterimol/B2: 3.04959	Sterimol/B3: 6.28759
Sterimol/B4: 10.5687	Sterimol/L: 18.3972

Surface and Volume Properties
Accessible surface: 712.557	Positive charged surface: 470.059	Negative charged surface: 242.497	Volume: 399.75
Hydrophobic surface: 592.55	Hydrophilic surface: 120.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01248642
ENAMINE-ZINC02217905