MMsINC Database Search


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MMsINC code: MMs01845491

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C18H15ClN4O3S/c1-12-10-11-20-18(21-12)23-27(25,26)16-8-6-15(7-9-16)22-17(24)13-2-4-14(19)5-3-13/h2-11H,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5254 kcal/mol

Physical Properties
Molecular Weight: 402.862 g/mol	logS: -5.56899	SlogP: 3.49152	Reactive groups: 0

Topological Properties
Globularity: 0.0620201	Sterimol/B1: 2.48989	Sterimol/B2: 2.51054	Sterimol/B3: 5.67049
Sterimol/B4: 8.21774	Sterimol/L: 19.1146

Surface and Volume Properties
Accessible surface: 634.368	Positive charged surface: 315.763	Negative charged surface: 318.605	Volume: 341.125
Hydrophobic surface: 490.077	Hydrophilic surface: 144.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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.