MMsINC Database Search


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MMsINC code: MMs01521835

Type: Neutral
Formula: C₂₃H₂₅N₅O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H25N5O3S/c1-18-7-9-20(10-8-18)26(2)32(30,31)21-6-3-5-19(17-21)22(29)27-13-15-28(16-14-27)23-24-11-4-12-25-23/h3-12,17H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.488 kcal/mol

Physical Properties
Molecular Weight: 451.551 g/mol	logS: -5.01155	SlogP: 2.57252	Reactive groups: 0

Topological Properties
Globularity: 0.132319	Sterimol/B1: 2.08264	Sterimol/B2: 4.15174	Sterimol/B3: 5.17441
Sterimol/B4: 10.9495	Sterimol/L: 16.1988

Surface and Volume Properties
Accessible surface: 725.793	Positive charged surface: 501.574	Negative charged surface: 224.22	Volume: 413.875
Hydrophobic surface: 610.113	Hydrophilic surface: 115.68

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.