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MMsINC code: MMs02558903

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₅S

SMILES:

Cl\C(=C\c1ccc([N+](=O)[O-])cc1)\C=C/1\SC(=O)N(C\1=O)c1ccc(O)
cc1

InChI:

InChI=1/C18H11ClN2O5S/c19-12(9-11-1-3-14(4-2-11)21(25)26)10-16-17(23)20(18(24)27-16)13-5-7-15(22)8-6-13/h1-10,22H/b12-9+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.653 kcal/mol

Physical Properties
Molecular Weight: 402.814 g/mol	logS: -6.57346	SlogP: 4.7729	Reactive groups: 0

Topological Properties
Globularity: 0.0712259	Sterimol/B1: 3.32068	Sterimol/B2: 4.37403	Sterimol/B3: 4.40974
Sterimol/B4: 5.41436	Sterimol/L: 18.8319

Surface and Volume Properties
Accessible surface: 606.544	Positive charged surface: 246.039	Negative charged surface: 360.505	Volume: 327.875
Hydrophobic surface: 367.727	Hydrophilic surface: 238.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.