MMsINC Database Search


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MMsINC code: MMs02976071

Type: Neutral
Formula: C₂₂H₁₄ClNO₅S₂

SMILES:

Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=S)N(C\1=O)c1ccc(OC)cc
1

InChI:

InChI=1/C22H14ClNO5S2/c1-28-14-5-3-13(4-6-14)24-20(25)19(31-22(24)30)11-15-7-9-18(29-15)12-2-8-17(23)16(10-12)21(26)27/h2-11H,1H3,(H,26,27)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.889 kcal/mol

Physical Properties
Molecular Weight: 471.941 g/mol	logS: -8.96263	SlogP: 5.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0246916	Sterimol/B1: 2.55979	Sterimol/B2: 4.79166	Sterimol/B3: 5.2455
Sterimol/B4: 6.63732	Sterimol/L: 21.3354

Surface and Volume Properties
Accessible surface: 705.479	Positive charged surface: 344.081	Negative charged surface: 361.398	Volume: 394.25
Hydrophobic surface: 484.47	Hydrophilic surface: 221.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02976072
PUBCHEM-ZINC02990760