MMsINC Database Search


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MMsINC code: MMs02980917

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCCCC

InChI:

InChI=1/C15H20N2O5S/c1-3-5-8-16-15(19)11-6-7-13(12(9-11)17(20)21)23-10-14(18)22-4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2472 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -5.12222	SlogP: 2.7799	Reactive groups: 1

Topological Properties
Globularity: 0.00975095	Sterimol/B1: 2.18261	Sterimol/B2: 2.37493	Sterimol/B3: 2.37665
Sterimol/B4: 9.68455	Sterimol/L: 20.1485

Surface and Volume Properties
Accessible surface: 623.902	Positive charged surface: 380.651	Negative charged surface: 243.251	Volume: 312
Hydrophobic surface: 395.645	Hydrophilic surface: 228.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.