MMsINC Database Search


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MMsINC code: MMs02056405

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₄S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N(CC)C1CCS(=O)(=O)C1

InChI:

InChI=1/C14H17Cl2NO4S/c1-2-17(11-5-6-22(19,20)9-11)14(18)8-21-13-4-3-10(15)7-12(13)16/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8026 kcal/mol

Physical Properties
Molecular Weight: 366.265 g/mol	logS: -3.75941	SlogP: 2.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0672019	Sterimol/B1: 2.52033	Sterimol/B2: 2.63682	Sterimol/B3: 4.43087
Sterimol/B4: 8.30196	Sterimol/L: 17.0859

Surface and Volume Properties
Accessible surface: 565.651	Positive charged surface: 256.901	Negative charged surface: 308.75	Volume: 301.25
Hydrophobic surface: 452.363	Hydrophilic surface: 113.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.