MMsINC Database Search


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MMsINC code: MMs00484690

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(Cc1ccccc1)CC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.203 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.82834	SlogP: 3.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0317522	Sterimol/B1: 3.34672	Sterimol/B2: 3.35105	Sterimol/B3: 3.7856
Sterimol/B4: 5.06195	Sterimol/L: 20.2069

Surface and Volume Properties
Accessible surface: 594.79	Positive charged surface: 314.545	Negative charged surface: 280.245	Volume: 303
Hydrophobic surface: 393.224	Hydrophilic surface: 201.566

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

MMs00484691
BACHEM-ZINC04521200