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MMsINC code: MMs01630176

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc([N+](=O)[O-])c(NC(CCc2ccccc2)C)cc1

InChI:

InChI=1/C16H19N3O4S/c1-12(7-8-13-5-3-2-4-6-13)18-15-10-9-14(24(17,22)23)11-16(15)19(20)21/h2-6,9-12,18H,7-8H2,1H3,(H2,17,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4149 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -4.55653	SlogP: 2.67537	Reactive groups: 0

Topological Properties
Globularity: 0.0794246	Sterimol/B1: 2.38521	Sterimol/B2: 2.42061	Sterimol/B3: 6.13026
Sterimol/B4: 7.40942	Sterimol/L: 18.154

Surface and Volume Properties
Accessible surface: 586.997	Positive charged surface: 293.667	Negative charged surface: 293.33	Volume: 310.625
Hydrophobic surface: 361.112	Hydrophilic surface: 225.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01630177
ENAMINE-ZINC05637407