MMsINC Database Search


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MMsINC code: MMs00164803

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c(C)c(C)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-13-14(2)27-21(23-19(24)15-7-5-4-6-8-15)18(13)20(25)22-16-9-11-17(26-3)12-10-16/h4-12H,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.255 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.81411	SlogP: 4.87814	Reactive groups: 0

Topological Properties
Globularity: 0.0488717	Sterimol/B1: 3.00903	Sterimol/B2: 3.34572	Sterimol/B3: 4.03149
Sterimol/B4: 10.8837	Sterimol/L: 17.2574

Surface and Volume Properties
Accessible surface: 651.881	Positive charged surface: 379.019	Negative charged surface: 272.862	Volume: 360.125
Hydrophobic surface: 574.752	Hydrophilic surface: 77.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.