MMsINC Database Search


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MMsINC code: MMs00186436

Type: Neutral
Formula: C₂₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2)c1ccccc1)C

InChI:

InChI=1/C25H22N2O3S/c1-31(29,30)27(22-10-3-2-4-11-22)18-19-14-16-21(17-15-19)25(28)26-24-13-7-9-20-8-5-6-12-23(20)24/h2-17H,18H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.11 kcal/mol

Physical Properties
Molecular Weight: 430.528 g/mol	logS: -6.91421	SlogP: 5.3247	Reactive groups: 0

Topological Properties
Globularity: 0.0715859	Sterimol/B1: 2.24752	Sterimol/B2: 3.28212	Sterimol/B3: 5.91756
Sterimol/B4: 7.88047	Sterimol/L: 17.2505

Surface and Volume Properties
Accessible surface: 683.772	Positive charged surface: 340.235	Negative charged surface: 331.848	Volume: 405.25
Hydrophobic surface: 579.434	Hydrophilic surface: 104.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.