MMsINC Database Search


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MMsINC code: MMs01405331

Type: Neutral
Formula: C₁₁H₁₄ClN₃O₃S

SMILES:

Clc1ncc(S(=O)(=O)N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C11H14ClN3O3S/c1-9(16)14-4-6-15(7-5-14)19(17,18)10-2-3-11(12)13-8-10/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0378 kcal/mol

Physical Properties
Molecular Weight: 303.77 g/mol	logS: -1.30863	SlogP: 0.5878	Reactive groups: 0

Topological Properties
Globularity: 0.109355	Sterimol/B1: 2.66703	Sterimol/B2: 3.33998	Sterimol/B3: 5.02978
Sterimol/B4: 5.07714	Sterimol/L: 15.1532

Surface and Volume Properties
Accessible surface: 479.641	Positive charged surface: 261.665	Negative charged surface: 217.976	Volume: 250.625
Hydrophobic surface: 365.687	Hydrophilic surface: 113.954

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.