MMsINC Database Search


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MMsINC code: MMs01962697

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(S(=O)(=O)c1ccc(cc1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5854 kcal/mol

Physical Properties
Molecular Weight: 391.879 g/mol	logS: -6.40061	SlogP: 4.17562	Reactive groups: 0

Topological Properties
Globularity: 0.0444594	Sterimol/B1: 2.51429	Sterimol/B2: 3.26141	Sterimol/B3: 4.35417
Sterimol/B4: 7.67916	Sterimol/L: 19.538

Surface and Volume Properties
Accessible surface: 623.35	Positive charged surface: 308.078	Negative charged surface: 315.272	Volume: 346
Hydrophobic surface: 506.185	Hydrophilic surface: 117.165

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.