MMsINC Database Search


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MMsINC code: MMs01255246

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NC=1SCCN=1

InChI:

InChI=1/C12H14ClN3O3S2/c1-16(2)21(18,19)8-3-4-10(13)9(7-8)11(17)15-12-14-5-6-20-12/h3-4,7H,5-6H2,1-2H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5426 kcal/mol

Physical Properties
Molecular Weight: 347.847 g/mol	logS: -3.85762	SlogP: 1.4229	Reactive groups: 0

Topological Properties
Globularity: 0.046622	Sterimol/B1: 2.18538	Sterimol/B2: 2.52129	Sterimol/B3: 4.35984
Sterimol/B4: 8.54187	Sterimol/L: 15.5099

Surface and Volume Properties
Accessible surface: 537.605	Positive charged surface: 331.724	Negative charged surface: 205.881	Volume: 282.875
Hydrophobic surface: 385.913	Hydrophilic surface: 151.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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.