MMsINC Database Search


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MMsINC code: MMs00962407

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃S

SMILES:

Clc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1

InChI:

InChI=1/C18H20ClN3O3S/c19-17-6-2-1-4-15(17)12-21-18(23)14-7-10-22(11-8-14)26(24,25)16-5-3-9-20-13-16/h1-6,9,13-14H,7-8,10-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1158 kcal/mol

Physical Properties
Molecular Weight: 393.895 g/mol	logS: -3.02392	SlogP: 2.7185	Reactive groups: 0

Topological Properties
Globularity: 0.102076	Sterimol/B1: 4.20207	Sterimol/B2: 4.23469	Sterimol/B3: 4.59398
Sterimol/B4: 5.59819	Sterimol/L: 16.0919

Surface and Volume Properties
Accessible surface: 613.955	Positive charged surface: 359.897	Negative charged surface: 254.058	Volume: 345.5
Hydrophobic surface: 497.563	Hydrophilic surface: 116.392

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.