MMsINC Database Search


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MMsINC code: MMs00326169

Type: Neutral
Formula: C₁₃H₂₀ClN₃O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)c(cc1)C

InChI:

InChI=1/C13H20ClN3O2S/c1-11-4-5-12(14)10-13(11)16-6-8-17(9-7-16)20(18,19)15(2)3/h4-5,10H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6517 kcal/mol

Physical Properties
Molecular Weight: 317.841 g/mol	logS: -2.0128	SlogP: 1.57682	Reactive groups: 0

Topological Properties
Globularity: 0.111352	Sterimol/B1: 2.10207	Sterimol/B2: 3.43964	Sterimol/B3: 3.74579
Sterimol/B4: 7.67942	Sterimol/L: 15.1458

Surface and Volume Properties
Accessible surface: 526.261	Positive charged surface: 340.449	Negative charged surface: 185.812	Volume: 285.75
Hydrophobic surface: 461.71	Hydrophilic surface: 64.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.