MMsINC Database Search


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MMsINC code: MMs02108796

Type: Neutral
Formula: C₂₃H₂₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncnc2n(nc(c12)-c1ccc(cc1)C)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N5O2S/c1-15-6-10-17(11-7-15)20-19-21(24-14-25-22(19)28(26-20)23(3,4)5)27-31(29,30)18-12-8-16(2)9-13-18/h6-14H,1-5H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6308 kcal/mol

Physical Properties
Molecular Weight: 435.552 g/mol	logS: -7.52672	SlogP: 4.97744	Reactive groups: 0

Topological Properties
Globularity: 0.169618	Sterimol/B1: 2.18232	Sterimol/B2: 3.92915	Sterimol/B3: 5.72814
Sterimol/B4: 11.6378	Sterimol/L: 15.077

Surface and Volume Properties
Accessible surface: 687.078	Positive charged surface: 413.933	Negative charged surface: 267.458	Volume: 411.5
Hydrophobic surface: 528.624	Hydrophilic surface: 158.454

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: no related molecules available.