MMsINC Database Search


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MMsINC code: MMs00765196

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(Cc1ccccc1)CC(=O)NCCNc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H19N3O3S/c21-17(13-24-12-14-4-2-1-3-5-14)19-11-10-18-15-6-8-16(9-7-15)20(22)23/h1-9,18H,10-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2132 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.90392	SlogP: 3.3227	Reactive groups: 0

Topological Properties
Globularity: 0.0196022	Sterimol/B1: 3.38295	Sterimol/B2: 3.61717	Sterimol/B3: 3.61843
Sterimol/B4: 4.4856	Sterimol/L: 23.2253

Surface and Volume Properties
Accessible surface: 641.632	Positive charged surface: 353.512	Negative charged surface: 288.119	Volume: 323.375
Hydrophobic surface: 457.723	Hydrophilic surface: 183.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.