MMsINC Database Search


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MMsINC code: MMs00545944

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1C)C)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C19H23N3O4S/c1-14-4-7-18(16(3)12-14)20-8-10-21(11-9-20)27(25,26)19-13-17(22(23)24)6-5-15(19)2/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.681 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.75412	SlogP: 3.03096	Reactive groups: 0

Topological Properties
Globularity: 0.151478	Sterimol/B1: 2.56568	Sterimol/B2: 4.7247	Sterimol/B3: 4.73834
Sterimol/B4: 7.26298	Sterimol/L: 15.4459

Surface and Volume Properties
Accessible surface: 601.294	Positive charged surface: 322.666	Negative charged surface: 278.628	Volume: 353.875
Hydrophobic surface: 456.745	Hydrophilic surface: 144.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.