MMsINC Database Search


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MMsINC code: MMs00245540

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1cccc1CN(C(=O)c1ccccc1)CC1=Cc2cc(ccc2NC1=O)CC

InChI:

InChI=1/C24H22N2O2S/c1-2-17-10-11-22-19(13-17)14-20(23(27)25-22)15-26(16-21-9-6-12-29-21)24(28)18-7-4-3-5-8-18/h3-14H,2,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.225 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.62297	SlogP: 5.25497	Reactive groups: 0

Topological Properties
Globularity: 0.0652289	Sterimol/B1: 3.6507	Sterimol/B2: 3.82449	Sterimol/B3: 4.98164
Sterimol/B4: 8.16357	Sterimol/L: 16.5273

Surface and Volume Properties
Accessible surface: 659.831	Positive charged surface: 375.831	Negative charged surface: 283.999	Volume: 385.375
Hydrophobic surface: 552.405	Hydrophilic surface: 107.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.