MMsINC Database Search


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MMsINC code: MMs01048444

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc2CC(N(c2cc1)C(=O)C1CC1)C

InChI:

InChI=1/C18H18ClN3O3S/c1-11-8-13-9-15(5-6-16(13)22(11)18(23)12-2-3-12)26(24,25)21-17-7-4-14(19)10-20-17/h4-7,9-12H,2-3,8H2,1H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4142 kcal/mol

Physical Properties
Molecular Weight: 391.879 g/mol	logS: -3.75017	SlogP: 3.22337	Reactive groups: 0

Topological Properties
Globularity: 0.0834274	Sterimol/B1: 3.5183	Sterimol/B2: 3.59814	Sterimol/B3: 4.09403
Sterimol/B4: 8.09467	Sterimol/L: 14.9803

Surface and Volume Properties
Accessible surface: 607.069	Positive charged surface: 321.573	Negative charged surface: 285.497	Volume: 339.875
Hydrophobic surface: 436.345	Hydrophilic surface: 170.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.