MMsINC Database Search


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MMsINC code: MMs01867759

Type: Neutral
Formula: C₂₃H₁₇ClN₄O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2n(c3nc4c(nc3c2)cccc4)Cc2ccccc2)cc1

InChI:

InChI=1/C23H17ClN4O2S/c24-17-10-12-18(13-11-17)31(29,30)27-22-14-21-23(26-20-9-5-4-8-19(20)25-21)28(22)15-16-6-2-1-3-7-16/h1-14,27H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.703 kcal/mol

Physical Properties
Molecular Weight: 448.934 g/mol	logS: -7.0217	SlogP: 5.3534	Reactive groups: 0

Topological Properties
Globularity: 0.218881	Sterimol/B1: 2.097	Sterimol/B2: 4.14495	Sterimol/B3: 6.28265
Sterimol/B4: 9.6489	Sterimol/L: 14.8969

Surface and Volume Properties
Accessible surface: 657.411	Positive charged surface: 307.705	Negative charged surface: 349.707	Volume: 389.375
Hydrophobic surface: 535.677	Hydrophilic surface: 121.734

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.