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MMsINC code: MMs02110990

Type: Neutral
Formula: C₂₃H₁₆ClNO₂S

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1Sc1ccc(cc1)C

InChI:

InChI=1/C23H16ClNO2S/c1-14-6-12-17(13-7-14)28-22-20(23(26)27)18-4-2-3-5-19(18)25-21(22)15-8-10-16(24)11-9-15/h2-13H,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.2 kcal/mol

Physical Properties
Molecular Weight: 405.905 g/mol	logS: -8.39147	SlogP: 6.71302	Reactive groups: 0

Topological Properties
Globularity: 0.231233	Sterimol/B1: 2.50655	Sterimol/B2: 2.55688	Sterimol/B3: 6.69776
Sterimol/B4: 10.5349	Sterimol/L: 14.2703

Surface and Volume Properties
Accessible surface: 634.698	Positive charged surface: 301.251	Negative charged surface: 326.35	Volume: 366.125
Hydrophobic surface: 528.108	Hydrophilic surface: 106.59

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

MMs02110991
KEYORGANICS-ZINC02576530