MMsINC Database Search


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MMsINC code: MMs01228532

Type: Neutral
Formula: C₁₀H₁₄ClN₃O₂S

SMILES:

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

InChI:

InChI=1/C10H14ClN3O2S/c1-13-4-6-14(7-5-13)17(15,16)9-2-3-10(11)12-8-9/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4168 kcal/mol

Physical Properties
Molecular Weight: 275.76 g/mol	logS: -1.13258	SlogP: 0.6711	Reactive groups: 0

Topological Properties
Globularity: 0.0894822	Sterimol/B1: 3.11711	Sterimol/B2: 3.51048	Sterimol/B3: 3.90281
Sterimol/B4: 4.66921	Sterimol/L: 14.6394

Surface and Volume Properties
Accessible surface: 458.564	Positive charged surface: 284.42	Negative charged surface: 174.144	Volume: 234.875
Hydrophobic surface: 375.892	Hydrophilic surface: 82.672

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

MMs01228533
ENAMINE-ZINC00339779