MMsINC Database Search


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MMsINC code: MMs01063588

Type: Neutral
Formula: C₁₈H₂₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCCN(S(=O)(=O)N(CC)CC)C1

InChI:

InChI=1/C18H28ClN3O3S/c1-3-21(4-2)26(24,25)22-13-5-6-16(14-22)18(23)20-12-11-15-7-9-17(19)10-8-15/h7-10,16H,3-6,11-14H2,1-2H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.85155 kcal/mol

Physical Properties
Molecular Weight: 401.959 g/mol	logS: -2.94696	SlogP: 2.29727	Reactive groups: 0

Topological Properties
Globularity: 0.0454618	Sterimol/B1: 2.55761	Sterimol/B2: 2.68561	Sterimol/B3: 5.04298
Sterimol/B4: 7.72684	Sterimol/L: 21.44

Surface and Volume Properties
Accessible surface: 672.355	Positive charged surface: 408.227	Negative charged surface: 264.127	Volume: 373.75
Hydrophobic surface: 543.216	Hydrophilic surface: 129.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.