MMsINC Database Search


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MMsINC code: MMs00896190

Type: Neutral
Formula: C₁₈H₂₆ClN₃O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1

InChI:

InChI=1/C18H26ClN3O3S/c19-17-5-3-15(4-6-17)7-10-20-18(23)16-8-13-22(14-9-16)26(24,25)21-11-1-2-12-21/h3-6,16H,1-2,7-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.46631 kcal/mol

Physical Properties
Molecular Weight: 399.943 g/mol	logS: -2.84492	SlogP: 2.05127	Reactive groups: 0

Topological Properties
Globularity: 0.0409026	Sterimol/B1: 2.59862	Sterimol/B2: 3.50816	Sterimol/B3: 4.2027
Sterimol/B4: 5.38002	Sterimol/L: 21.9491

Surface and Volume Properties
Accessible surface: 665.162	Positive charged surface: 421.039	Negative charged surface: 244.123	Volume: 365.5
Hydrophobic surface: 571.588	Hydrophilic surface: 93.574

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