MMsINC Database Search


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MMsINC code: MMs02152453

Type: Neutral
Formula: C₁₉H₁₅Cl₃N₂O₄S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H15Cl3N2O4S/c1-11-16(18(24-28-11)17-14(21)3-2-4-15(17)22)19(25)23-9-10-29(26,27)13-7-5-12(20)6-8-13/h2-8H,9-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6924 kcal/mol

Physical Properties
Molecular Weight: 473.764 g/mol	logS: -7.02383	SlogP: 4.81392	Reactive groups: 0

Topological Properties
Globularity: 0.103979	Sterimol/B1: 2.17977	Sterimol/B2: 4.53363	Sterimol/B3: 4.85146
Sterimol/B4: 10.3157	Sterimol/L: 16.7162

Surface and Volume Properties
Accessible surface: 693.513	Positive charged surface: 266.65	Negative charged surface: 426.863	Volume: 379.625
Hydrophobic surface: 592.454	Hydrophilic surface: 101.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.