MMsINC Database Search


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MMsINC code: MMs00291887

Type: Neutral
Formula: C₁₀H₁₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1N

InChI:

InChI=1/C10H15ClN2O2S/c1-3-13(4-2)16(14,15)8-5-6-9(11)10(12)7-8/h5-7H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6213 kcal/mol

Physical Properties
Molecular Weight: 262.761 g/mol	logS: -2.40803	SlogP: 1.9527	Reactive groups: 0

Topological Properties
Globularity: 0.128517	Sterimol/B1: 2.42632	Sterimol/B2: 2.5651	Sterimol/B3: 5.21593
Sterimol/B4: 6.55051	Sterimol/L: 12.9062

Surface and Volume Properties
Accessible surface: 442.891	Positive charged surface: 239.781	Negative charged surface: 203.111	Volume: 230.625
Hydrophobic surface: 295.714	Hydrophilic surface: 147.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.