MMsINC Database Search


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MMsINC code: MMs02537269

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)C)CC(=O)NCc1ccncc1

InChI:

InChI=1/C16H18ClN3O3S/c1-24(22,23)20(11-14-2-4-15(17)5-3-14)12-16(21)19-10-13-6-8-18-9-7-13/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8188 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -2.6591	SlogP: 2.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0577942	Sterimol/B1: 2.47025	Sterimol/B2: 3.11989	Sterimol/B3: 4.09365
Sterimol/B4: 9.30894	Sterimol/L: 16.8217

Surface and Volume Properties
Accessible surface: 601.059	Positive charged surface: 344.13	Negative charged surface: 256.929	Volume: 323.75
Hydrophobic surface: 486.066	Hydrophilic surface: 114.993

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.