MMsINC Database Search


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MMsINC code: MMs01437685

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c(C)c(nc1NC(=O)CCCOc1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O3S/c1-15-20(16-10-12-17(25-2)13-11-16)23-21(27-15)22-19(24)9-6-14-26-18-7-4-3-5-8-18/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0699 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.7457	SlogP: 4.92482	Reactive groups: 0

Topological Properties
Globularity: 0.00846994	Sterimol/B1: 2.31244	Sterimol/B2: 2.46094	Sterimol/B3: 3.46438
Sterimol/B4: 7.1085	Sterimol/L: 24.4891

Surface and Volume Properties
Accessible surface: 688.846	Positive charged surface: 440.301	Negative charged surface: 248.545	Volume: 367
Hydrophobic surface: 606.145	Hydrophilic surface: 82.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.