MMsINC Database Search


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MMsINC code: MMs01565535

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₅S

SMILES:

Clc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C

InChI:

InChI=1/C15H15ClN4O5S/c1-19(2)26(24,25)14-9-11(5-8-13(14)16)18-15(21)17-10-3-6-12(7-4-10)20(22)23/h3-9H,1-2H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.271 kcal/mol

Physical Properties
Molecular Weight: 398.827 g/mol	logS: -4.69013	SlogP: 3.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0754955	Sterimol/B1: 3.41418	Sterimol/B2: 3.75469	Sterimol/B3: 4.08161
Sterimol/B4: 6.71217	Sterimol/L: 17.585

Surface and Volume Properties
Accessible surface: 594.332	Positive charged surface: 314.622	Negative charged surface: 279.71	Volume: 320
Hydrophobic surface: 399.9	Hydrophilic surface: 194.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.