MMsINC Database Search


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MMsINC code: MMs02965066

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S1CC(=O)N(C1c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H15N3O4S/c1-11(21)18-12-6-8-13(9-7-12)19-16(22)10-25-17(19)14-4-2-3-5-15(14)20(23)24/h2-9,17H,10H2,1H3,(H,18,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.324 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -5.27001	SlogP: 3.4273	Reactive groups: 0

Topological Properties
Globularity: 0.158299	Sterimol/B1: 3.50034	Sterimol/B2: 4.75916	Sterimol/B3: 5.0707
Sterimol/B4: 5.90296	Sterimol/L: 14.4114

Surface and Volume Properties
Accessible surface: 553.741	Positive charged surface: 288.332	Negative charged surface: 265.408	Volume: 309.75
Hydrophobic surface: 366.407	Hydrophilic surface: 187.334

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