MMsINC Database Search


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MMsINC code: MMs00856152

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccc(cc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O3S/c1-17(2)19-8-10-21(11-9-19)26(16-23(27)25-20-5-4-14-24-15-20)30(28,29)22-12-6-18(3)7-13-22/h4-15,17H,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.252 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.83887	SlogP: 4.34742	Reactive groups: 0

Topological Properties
Globularity: 0.0896225	Sterimol/B1: 2.77259	Sterimol/B2: 2.84375	Sterimol/B3: 5.11158
Sterimol/B4: 11.2453	Sterimol/L: 17.8405

Surface and Volume Properties
Accessible surface: 709.1	Positive charged surface: 451.987	Negative charged surface: 257.113	Volume: 404.375
Hydrophobic surface: 572.411	Hydrophilic surface: 136.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.