MMsINC Database Search


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MMsINC code: MMs01267774

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(Cc1cc(ccc1OCC(=O)Nc1cc(C)c(cc1)C)C(=O)C)c1ncccn1

InChI:

InChI=1/C23H23N3O3S/c1-15-5-7-20(11-16(15)2)26-22(28)13-29-21-8-6-18(17(3)27)12-19(21)14-30-23-24-9-4-10-25-23/h4-12H,13-14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.102 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -6.9857	SlogP: 4.87224	Reactive groups: 0

Topological Properties
Globularity: 0.0356744	Sterimol/B1: 2.72501	Sterimol/B2: 4.37762	Sterimol/B3: 6.89525
Sterimol/B4: 7.50409	Sterimol/L: 19.069

Surface and Volume Properties
Accessible surface: 741.517	Positive charged surface: 460.553	Negative charged surface: 280.964	Volume: 401.625
Hydrophobic surface: 589.986	Hydrophilic surface: 151.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.