MMsINC Database Search


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MMsINC code: MMs03183504

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

s1cccc1C=1CC(C(C(OCC)=O)C(=O)C=1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H17NO5S/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7086 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.02865	SlogP: 3.9756	Reactive groups: 1

Topological Properties
Globularity: 0.163495	Sterimol/B1: 2.15872	Sterimol/B2: 4.379	Sterimol/B3: 4.65016
Sterimol/B4: 8.80038	Sterimol/L: 14.6653

Surface and Volume Properties
Accessible surface: 581.869	Positive charged surface: 276.33	Negative charged surface: 305.538	Volume: 324.75
Hydrophobic surface: 435.112	Hydrophilic surface: 146.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.