MMsINC Database Search


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MMsINC code: MMs02155666

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)n2cc(cc2)-c2nc3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C20H16ClN3O2S/c1-13-9-18-19(10-14(13)2)23-20(11-22-18)15-7-8-24(12-15)27(25,26)17-5-3-16(21)4-6-17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.546 kcal/mol

Physical Properties
Molecular Weight: 397.886 g/mol	logS: -5.14557	SlogP: 4.60554	Reactive groups: 0

Topological Properties
Globularity: 0.0612797	Sterimol/B1: 3.135	Sterimol/B2: 4.71836	Sterimol/B3: 5.06503
Sterimol/B4: 5.79217	Sterimol/L: 18.4901

Surface and Volume Properties
Accessible surface: 632.971	Positive charged surface: 298.358	Negative charged surface: 334.613	Volume: 351
Hydrophobic surface: 504.932	Hydrophilic surface: 128.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.