MMsINC Database Search


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MMsINC code: MMs00912621

Type: Neutral
Formula: C₂₄H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1cc(C)c(cc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C24H21N3O3S/c1-16-8-11-21(15-17(16)2)26-24(28)19-9-12-20(13-10-19)27-31(29,30)22-7-3-5-18-6-4-14-25-23(18)22/h3-15,27H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.303 kcal/mol

Physical Properties
Molecular Weight: 431.516 g/mol	logS: -6.55309	SlogP: 4.90474	Reactive groups: 0

Topological Properties
Globularity: 0.0914826	Sterimol/B1: 4.14435	Sterimol/B2: 4.48746	Sterimol/B3: 4.9166
Sterimol/B4: 5.81262	Sterimol/L: 18.7562

Surface and Volume Properties
Accessible surface: 691.46	Positive charged surface: 382.748	Negative charged surface: 304.664	Volume: 397
Hydrophobic surface: 573.47	Hydrophilic surface: 117.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.