MMsINC Database Search


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MMsINC code: MMs00216935

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₃S

SMILES:

Clc1c(N(S(=O)(=O)C)CC(=O)NCc2cccnc2)cccc1Cl

InChI:

InChI=1/C15H15Cl2N3O3S/c1-24(22,23)20(13-6-2-5-12(16)15(13)17)10-14(21)19-9-11-4-3-7-18-8-11/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2488 kcal/mol

Physical Properties
Molecular Weight: 388.275 g/mol	logS: -3.44935	SlogP: 2.7372	Reactive groups: 0

Topological Properties
Globularity: 0.0795685	Sterimol/B1: 2.47751	Sterimol/B2: 3.91946	Sterimol/B3: 4.07416
Sterimol/B4: 8.19275	Sterimol/L: 16.6213

Surface and Volume Properties
Accessible surface: 588.534	Positive charged surface: 307.105	Negative charged surface: 281.428	Volume: 320.125
Hydrophobic surface: 478.044	Hydrophilic surface: 110.49

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.