MMsINC Database Search


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MMsINC code: MMs03335197

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄S₂

SMILES:

Clc1cc(\C=C\2/SC(=S)N(C/2=O)C2CCCCC2)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C16H15ClN2O4S2/c17-10-6-9(14(20)12(8-10)19(22)23)7-13-15(21)18(16(24)25-13)11-4-2-1-3-5-11/h6-8,11,20H,1-5H2/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.197 kcal/mol

Physical Properties
Molecular Weight: 398.891 g/mol	logS: -6.87166	SlogP: 4.4877	Reactive groups: 0

Topological Properties
Globularity: 0.0406848	Sterimol/B1: 3.32893	Sterimol/B2: 3.70269	Sterimol/B3: 4.45894
Sterimol/B4: 5.22434	Sterimol/L: 18.0952

Surface and Volume Properties
Accessible surface: 580.196	Positive charged surface: 255.117	Negative charged surface: 325.079	Volume: 321.25
Hydrophobic surface: 354.93	Hydrophilic surface: 225.266

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.