MMsINC Database Search


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MMsINC code: MMs01283814

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₄S₂

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)ccc1

InChI:

InChI=1/C20H24ClN3O4S2/c21-17-4-3-5-18(16-17)22-12-14-24(15-13-22)30(27,28)20-8-6-19(7-9-20)29(25,26)23-10-1-2-11-23/h3-9,16H,1-2,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.064 kcal/mol

Physical Properties
Molecular Weight: 470.014 g/mol	logS: -4.36926	SlogP: 2.6354	Reactive groups: 0

Topological Properties
Globularity: 0.0953475	Sterimol/B1: 2.43251	Sterimol/B2: 4.00633	Sterimol/B3: 5.30373
Sterimol/B4: 7.70208	Sterimol/L: 17.7285

Surface and Volume Properties
Accessible surface: 692.801	Positive charged surface: 388.506	Negative charged surface: 304.295	Volume: 403
Hydrophobic surface: 565.668	Hydrophilic surface: 127.133

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.