MMsINC Database Search


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MMsINC code: MMs02837662

Type: Neutral
Formula: C₂₅H₂₂N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)\C=C\c2ccccc2OCC)cc1)C

InChI:

InChI=1/C25H22N2O2S/c1-3-29-22-7-5-4-6-18(22)11-15-24(28)26-20-12-9-19(10-13-20)25-27-21-14-8-17(2)16-23(21)30-25/h4-16H,3H2,1-2H3,(H,26,28)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.992 kcal/mol

Physical Properties
Molecular Weight: 414.529 g/mol	logS: -8.08297	SlogP: 6.32232	Reactive groups: 0

Topological Properties
Globularity: 0.00863408	Sterimol/B1: 2.19146	Sterimol/B2: 2.41055	Sterimol/B3: 3.55604
Sterimol/B4: 8.82028	Sterimol/L: 23.4673

Surface and Volume Properties
Accessible surface: 741.012	Positive charged surface: 420.632	Negative charged surface: 320.38	Volume: 404.5
Hydrophobic surface: 645.331	Hydrophilic surface: 95.681

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.