MMsINC Database Search


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MMsINC code: MMs01636540

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C18H19N3O4S/c1-26-11-10-16(20-17(22)13-6-3-2-4-7-13)18(23)19-14-8-5-9-15(12-14)21(24)25/h2-9,12,16H,10-11H2,1H3,(H,19,23)(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.808 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -5.51132	SlogP: 3.085	Reactive groups: 0

Topological Properties
Globularity: 0.0383313	Sterimol/B1: 2.39655	Sterimol/B2: 3.01418	Sterimol/B3: 3.54366
Sterimol/B4: 10.2039	Sterimol/L: 16.534

Surface and Volume Properties
Accessible surface: 644.362	Positive charged surface: 316.046	Negative charged surface: 328.315	Volume: 337.75
Hydrophobic surface: 463.516	Hydrophilic surface: 180.846

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: no related molecules available.