MMsINC Database Search


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MMsINC code: MMs01422637

Type: Neutral
Formula: C₂₅H₁₆ClNO₂S

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C25H16ClNO2S/c26-24-13-12-23(30-24)22-14-20(19-10-3-4-11-21(19)27-22)25(28)29-15-17-8-5-7-16-6-1-2-9-18(16)17/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.57 kcal/mol

Physical Properties
Molecular Weight: 429.927 g/mol	logS: -9.06421	SlogP: 7.3933	Reactive groups: 0

Topological Properties
Globularity: 0.00241285	Sterimol/B1: 2.32658	Sterimol/B2: 2.44404	Sterimol/B3: 6.10264
Sterimol/B4: 9.08229	Sterimol/L: 17.4183

Surface and Volume Properties
Accessible surface: 683.221	Positive charged surface: 290.034	Negative charged surface: 377.536	Volume: 391.75
Hydrophobic surface: 632.321	Hydrophilic surface: 50.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.