MMsINC Database Search


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MMsINC code: MMs00796357

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(c1ccccc1C(=O)NC1CCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N2O3S/c21-18(19-13-5-1-2-6-13)16-7-3-4-8-17(16)24-15-11-9-14(10-12-15)20(22)23/h3-4,7-13H,1-2,5-6H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.778 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -6.12242	SlogP: 4.4184	Reactive groups: 0

Topological Properties
Globularity: 0.0530272	Sterimol/B1: 2.50647	Sterimol/B2: 3.13866	Sterimol/B3: 4.30766
Sterimol/B4: 7.21158	Sterimol/L: 18.5299

Surface and Volume Properties
Accessible surface: 590.241	Positive charged surface: 320.855	Negative charged surface: 269.386	Volume: 314.75
Hydrophobic surface: 460.525	Hydrophilic surface: 129.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.