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MMsINC code: MMs02110992

Type: Neutral
Formula: C₂₂H₁₄ClNO₂S

SMILES:

Clc1ccc(Sc2c(nc3c(cccc3)c2C(O)=O)-c2ccccc2)cc1

InChI:

InChI=1/C22H14ClNO2S/c23-15-10-12-16(13-11-15)27-21-19(22(25)26)17-8-4-5-9-18(17)24-20(21)14-6-2-1-3-7-14/h1-13H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.894 kcal/mol

Physical Properties
Molecular Weight: 391.878 g/mol	logS: -7.91755	SlogP: 6.4046	Reactive groups: 0

Topological Properties
Globularity: 0.241057	Sterimol/B1: 2.097	Sterimol/B2: 4.17522	Sterimol/B3: 5.61574
Sterimol/B4: 9.11744	Sterimol/L: 13.3204

Surface and Volume Properties
Accessible surface: 605.278	Positive charged surface: 279.556	Negative charged surface: 320.106	Volume: 350
Hydrophobic surface: 500.406	Hydrophilic surface: 104.872

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

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Ions/Tautomers related molecules

MMs02110993
KEYORGANICS-ZINC02576531