MMsINC Database Search


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MMsINC code: MMs00244141

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₄S

SMILES:

Clc1ccc(cc1)-c1n(Cc2occc2)c(SCC(=O)Nc2cc3OCOc3cc2)nc1

InChI:

InChI=1/C23H18ClN3O4S/c24-16-5-3-15(4-6-16)19-11-25-23(27(19)12-18-2-1-9-29-18)32-13-22(28)26-17-7-8-20-21(10-17)31-14-30-20/h1-11H,12-14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.781 kcal/mol

Physical Properties
Molecular Weight: 467.933 g/mol	logS: -8.10672	SlogP: 5.5707	Reactive groups: 0

Topological Properties
Globularity: 0.0282431	Sterimol/B1: 2.33229	Sterimol/B2: 2.3927	Sterimol/B3: 4.58724
Sterimol/B4: 8.30282	Sterimol/L: 23.4989

Surface and Volume Properties
Accessible surface: 729.975	Positive charged surface: 406.032	Negative charged surface: 323.943	Volume: 408.125
Hydrophobic surface: 580.746	Hydrophilic surface: 149.229

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.