MMsINC Database Search


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MMsINC code: MMs02798554

Type: Neutral
Formula: C₁₆H₂₀ClN₅O₂S

SMILES:

Clc1cc(S(=O)(=O)N(C)C)ccc1N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H20ClN5O2S/c1-20(2)25(23,24)13-4-5-15(14(17)12-13)21-8-10-22(11-9-21)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.742 kcal/mol

Physical Properties
Molecular Weight: 381.888 g/mol	logS: -3.33533	SlogP: 1.7069	Reactive groups: 0

Topological Properties
Globularity: 0.0574392	Sterimol/B1: 2.94487	Sterimol/B2: 3.75306	Sterimol/B3: 4.40576
Sterimol/B4: 5.32332	Sterimol/L: 18.5148

Surface and Volume Properties
Accessible surface: 610.068	Positive charged surface: 435.183	Negative charged surface: 174.885	Volume: 334.75
Hydrophobic surface: 511.677	Hydrophilic surface: 98.391

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.