MMsINC Database Search


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MMsINC code: MMs00216890

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCc2ncccc2)ccc1Cl

InChI:

InChI=1/C15H15Cl2N3O3S/c1-24(22,23)20(12-5-6-13(16)14(17)8-12)10-15(21)19-9-11-4-2-3-7-18-11/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)=78.6563 kcal/mol

Physical Properties
Molecular Weight: 388.275 g/mol	logS: -3.60227	SlogP: 2.7372	Reactive groups: 0

Topological Properties
Globularity: 0.0467185	Sterimol/B1: 2.34073	Sterimol/B2: 2.4884	Sterimol/B3: 4.16245
Sterimol/B4: 9.37243	Sterimol/L: 16.4096

Surface and Volume Properties
Accessible surface: 594.917	Positive charged surface: 285.176	Negative charged surface: 309.741	Volume: 319.5
Hydrophobic surface: 483.003	Hydrophilic surface: 111.914

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.