MMsINC Database Search


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MMsINC code: MMs02866191

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1cc(nc1NC(=O)CCCc1ccc(OC)cc1C)-c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-15-13-18(25-2)12-11-16(15)9-6-10-20(24)23-21-22-19(14-26-21)17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6667 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.20433	SlogP: 5.08849	Reactive groups: 0

Topological Properties
Globularity: 0.0352207	Sterimol/B1: 2.1824	Sterimol/B2: 2.29364	Sterimol/B3: 5.76113
Sterimol/B4: 5.83326	Sterimol/L: 22.7359

Surface and Volume Properties
Accessible surface: 664.066	Positive charged surface: 408.868	Negative charged surface: 255.198	Volume: 359.125
Hydrophobic surface: 587.659	Hydrophilic surface: 76.407

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.