MMsINC Database Search


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MMsINC code: MMs00211833

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₃S

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C18H15ClN4O3S/c1-12-9-10-20-18(21-12)23-27(25,26)16-7-5-15(6-8-16)22-17(24)13-3-2-4-14(19)11-13/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)=29.8669 kcal/mol

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

Topological Properties
Globularity: 0.0628236	Sterimol/B1: 2.48796	Sterimol/B2: 3.39404	Sterimol/B3: 5.68075
Sterimol/B4: 8.2036	Sterimol/L: 17.9887

Surface and Volume Properties
Accessible surface: 633.908	Positive charged surface: 315.014	Negative charged surface: 318.894	Volume: 342.25
Hydrophobic surface: 489.381	Hydrophilic surface: 144.527

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.