MMsINC Database Search


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MMsINC code: MMs03197697

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₅S

SMILES:

ClC(Cl)C(=O)N(Cc1cc(OS(=O)(=O)CC)ccc1)CCOC

InChI:

InChI=1/C14H19Cl2NO5S/c1-3-23(19,20)22-12-6-4-5-11(9-12)10-17(7-8-21-2)14(18)13(15)16/h4-6,9,13H,3,7-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8805 kcal/mol

Physical Properties
Molecular Weight: 384.28 g/mol	logS: -3.57963	SlogP: 2.8801	Reactive groups: 1

Topological Properties
Globularity: 0.0845227	Sterimol/B1: 2.37244	Sterimol/B2: 2.86014	Sterimol/B3: 4.91962
Sterimol/B4: 8.08349	Sterimol/L: 14.498

Surface and Volume Properties
Accessible surface: 589.385	Positive charged surface: 312.825	Negative charged surface: 276.559	Volume: 321
Hydrophobic surface: 343.934	Hydrophilic surface: 245.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.