MMsINC Database Search


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MMsINC code: MMs01669965

Type: Ionized
Formula: C₁₄H₁₉N₂O₅S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CSCC(OCC)=O

InChI:

InChI=1/C14H20N2O5S2/c1-2-21-14(18)10-22-9-13(17)16-8-7-11-3-5-12(6-4-11)23(15,19)20/h3-6H,2,7-10H2,1H3,(H3,15,16,17,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3336 kcal/mol

Physical Properties
Molecular Weight: 359.447 g/mol	logS: -3.57074	SlogP: 0.61317	Reactive groups: 1

Topological Properties
Globularity: 0.0190403	Sterimol/B1: 2.81385	Sterimol/B2: 3.46915	Sterimol/B3: 3.77148
Sterimol/B4: 4.68265	Sterimol/L: 22.7933

Surface and Volume Properties
Accessible surface: 641.678	Positive charged surface: 369.325	Negative charged surface: 272.354	Volume: 316
Hydrophobic surface: 393.308	Hydrophilic surface: 248.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01669964
ENAMINE-ZINC06543646