MMsINC Database Search


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MMsINC code: MMs00740636

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)CCCc2ccc(OC)cc2)cc1)C

InChI:

InChI=1/C25H24N2O2S/c1-17-6-15-22-23(16-17)30-25(27-22)19-9-11-20(12-10-19)26-24(28)5-3-4-18-7-13-21(29-2)14-8-18/h6-16H,3-5H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.376 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -7.70855	SlogP: 6.24169	Reactive groups: 0

Topological Properties
Globularity: 0.0172209	Sterimol/B1: 3.72934	Sterimol/B2: 3.84522	Sterimol/B3: 4.04595
Sterimol/B4: 6.89389	Sterimol/L: 24.2674

Surface and Volume Properties
Accessible surface: 765.106	Positive charged surface: 472.73	Negative charged surface: 292.376	Volume: 407.75
Hydrophobic surface: 686.627	Hydrophilic surface: 78.479

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.