MMsINC Database Search


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MMsINC code: MMs01242761

Type: Neutral
Formula: C₁₈H₁₆ClN₅O₃S

SMILES:

Clc1cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)ccc1

InChI:

InChI=1/C18H16ClN5O3S/c1-12-9-10-20-17(21-12)24-28(26,27)16-7-5-14(6-8-16)22-18(25)23-15-4-2-3-13(19)11-15/h2-11H,1H3,(H,20,21,24)(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9473 kcal/mol

Physical Properties
Molecular Weight: 417.877 g/mol	logS: -5.46617	SlogP: 3.88322	Reactive groups: 0

Topological Properties
Globularity: 0.0558242	Sterimol/B1: 2.46912	Sterimol/B2: 2.47909	Sterimol/B3: 5.51771
Sterimol/B4: 7.76788	Sterimol/L: 19.8133

Surface and Volume Properties
Accessible surface: 661.307	Positive charged surface: 346.371	Negative charged surface: 314.936	Volume: 355
Hydrophobic surface: 492.491	Hydrophilic surface: 168.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.