MMsINC Database Search


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MMsINC code: MMs01563175

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

s1cc(cc1)CC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O3S/c20-16(11-13-5-10-23-12-13)18-8-6-17(7-9-18)14-1-3-15(4-2-14)19(21)22/h1-5,10,12H,6-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.473 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.80106	SlogP: 2.54757	Reactive groups: 0

Topological Properties
Globularity: 0.0782402	Sterimol/B1: 2.48279	Sterimol/B2: 3.709	Sterimol/B3: 4.34435
Sterimol/B4: 5.04213	Sterimol/L: 18.5931

Surface and Volume Properties
Accessible surface: 559.39	Positive charged surface: 292.796	Negative charged surface: 266.594	Volume: 298.625
Hydrophobic surface: 437.649	Hydrophilic surface: 121.741

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.