MMsINC Database Search


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MMsINC code: MMs02648311

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(S(=O)(=O)C)CC1

InChI:

InChI=1/C12H15ClN2O3S/c1-19(17,18)15-8-6-14(7-9-15)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.216 kcal/mol

Physical Properties
Molecular Weight: 302.782 g/mol	logS: -2.19219	SlogP: 1.0574	Reactive groups: 0

Topological Properties
Globularity: 0.109239	Sterimol/B1: 2.41842	Sterimol/B2: 2.99351	Sterimol/B3: 4.42295
Sterimol/B4: 5.47599	Sterimol/L: 15.3082

Surface and Volume Properties
Accessible surface: 497.133	Positive charged surface: 263.798	Negative charged surface: 233.335	Volume: 257.875
Hydrophobic surface: 403.293	Hydrophilic surface: 93.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.