MMsINC Database Search


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MMsINC code: MMs01826231

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCOCC1

InChI:

InChI=1/C21H22N2O3S/c1-27-18-9-7-16(8-10-18)15-19(21(25)23-11-13-26-14-12-23)22-20(24)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,24)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.253 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.24974	SlogP: 3.0382	Reactive groups: 0

Topological Properties
Globularity: 0.0777828	Sterimol/B1: 3.90267	Sterimol/B2: 4.0809	Sterimol/B3: 4.42693
Sterimol/B4: 9.50445	Sterimol/L: 16.7845

Surface and Volume Properties
Accessible surface: 634.069	Positive charged surface: 379.346	Negative charged surface: 254.723	Volume: 364
Hydrophobic surface: 533.095	Hydrophilic surface: 100.974

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.