MMsINC Database Search


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MMsINC code: MMs01367113

Type: Neutral
Formula: C₂₃H₂₅N₅O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1C)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H25N5O4S/c1-17-8-9-18(16-21(17)33(30,31)26-19-6-3-4-7-20(19)32-2)22(29)27-12-14-28(15-13-27)23-24-10-5-11-25-23/h3-11,16,26H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.944 kcal/mol

Physical Properties
Molecular Weight: 467.55 g/mol	logS: -4.6729	SlogP: 2.55682	Reactive groups: 0

Topological Properties
Globularity: 0.0506672	Sterimol/B1: 2.34782	Sterimol/B2: 3.24849	Sterimol/B3: 4.98784
Sterimol/B4: 8.12235	Sterimol/L: 21.5223

Surface and Volume Properties
Accessible surface: 719.14	Positive charged surface: 500.058	Negative charged surface: 219.082	Volume: 417.125
Hydrophobic surface: 580.151	Hydrophilic surface: 138.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.