MMsINC Database Search


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MMsINC code: MMs01626944

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

s1cccc1CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H15N3O3S/c1-10(9-13-3-2-8-21-13)15-14(18)16-11-4-6-12(7-5-11)17(19)20/h2-8,10H,9H2,1H3,(H2,15,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7106 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -4.18167	SlogP: 3.40897	Reactive groups: 0

Topological Properties
Globularity: 0.105572	Sterimol/B1: 1.969	Sterimol/B2: 3.09197	Sterimol/B3: 4.47505
Sterimol/B4: 8.46415	Sterimol/L: 15.3246

Surface and Volume Properties
Accessible surface: 537.132	Positive charged surface: 261.316	Negative charged surface: 275.817	Volume: 274.375
Hydrophobic surface: 389.949	Hydrophilic surface: 147.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.