MMsINC Database Search


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MMsINC code: MMs03563356

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1/C(/O)=N\Cc1ccncc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C23H25N3O3S/c1-15-13-16(2)18(4)22(17(15)3)30(28,29)26-21-8-6-5-7-20(21)23(27)25-14-19-9-11-24-12-10-19/h5-13,26H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.29 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.88943	SlogP: 4.88728	Reactive groups: 0

Topological Properties
Globularity: 0.164512	Sterimol/B1: 2.96	Sterimol/B2: 5.69614	Sterimol/B3: 5.70552
Sterimol/B4: 5.80333	Sterimol/L: 16.4419

Surface and Volume Properties
Accessible surface: 659.838	Positive charged surface: 402.051	Negative charged surface: 257.788	Volume: 396
Hydrophobic surface: 554.714	Hydrophilic surface: 105.124

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.