MMsINC Database Search


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MMsINC code: MMs00198500

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃S

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2

InChI:

InChI=1/C18H16ClN3O3S/c19-14-7-5-13(6-8-14)18(23)22-11-9-21(10-12-22)17-15-3-1-2-4-16(15)26(24,25)20-17/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.544 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -4.63885	SlogP: 2.2469	Reactive groups: 0

Topological Properties
Globularity: 0.077569	Sterimol/B1: 2.40743	Sterimol/B2: 3.21257	Sterimol/B3: 4.1212
Sterimol/B4: 7.34285	Sterimol/L: 16.1757

Surface and Volume Properties
Accessible surface: 593.279	Positive charged surface: 285.301	Negative charged surface: 307.978	Volume: 328.875
Hydrophobic surface: 444.13	Hydrophilic surface: 149.149

Pharmacophoric Properties
Hydrogen bond donors: 0	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.