MMsINC Database Search


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MMsINC code: MMs02981119

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅S

SMILES:

Clc1ccccc1S(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CC(CCC1)C

InChI:

InChI=1/C19H19ClN2O5S/c1-13-5-4-10-21(12-13)19(23)14-8-9-18(16(11-14)22(24)25)28(26,27)17-7-3-2-6-15(17)20/h2-3,6-9,11,13H,4-5,10,12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.707 kcal/mol

Physical Properties
Molecular Weight: 422.889 g/mol	logS: -5.87001	SlogP: 3.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0943109	Sterimol/B1: 3.23175	Sterimol/B2: 4.6428	Sterimol/B3: 4.76059
Sterimol/B4: 5.58622	Sterimol/L: 16.7311

Surface and Volume Properties
Accessible surface: 604.243	Positive charged surface: 310.546	Negative charged surface: 293.697	Volume: 358
Hydrophobic surface: 449.433	Hydrophilic surface: 154.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.