MMsINC Database Search


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MMsINC code: MMs02410838

Type: Neutral
Formula: C₂₃H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(Nc2c3c(C(=O)c4c(cccc4)C3=O)c(O)cc2)ccc1
C

InChI:

InChI=1/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.187 kcal/mol

Physical Properties
Molecular Weight: 436.488 g/mol	logS: -5.2174	SlogP: 3.46992	Reactive groups: 0

Topological Properties
Globularity: 0.0786222	Sterimol/B1: 2.28878	Sterimol/B2: 4.42626	Sterimol/B3: 5.75259
Sterimol/B4: 7.87236	Sterimol/L: 16.4697

Surface and Volume Properties
Accessible surface: 647.843	Positive charged surface: 404.537	Negative charged surface: 243.306	Volume: 385.25
Hydrophobic surface: 481.678	Hydrophilic surface: 166.165

Pharmacophoric Properties
Hydrogen bond donors: 2	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.