MMsINC Database Search


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MMsINC code: MMs01699154

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c(ccc1C)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CCc1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-16-7-12-20(27-16)15-22(14-13-17-5-3-2-4-6-17)21(24)18-8-10-19(11-9-18)23(25)26/h2-12H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.842 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.93258	SlogP: 5.11619	Reactive groups: 0

Topological Properties
Globularity: 0.152751	Sterimol/B1: 2.1433	Sterimol/B2: 6.12214	Sterimol/B3: 6.24367
Sterimol/B4: 7.47069	Sterimol/L: 15.0118

Surface and Volume Properties
Accessible surface: 629.389	Positive charged surface: 295.388	Negative charged surface: 334.001	Volume: 355.5
Hydrophobic surface: 514.557	Hydrophilic surface: 114.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.