MMsINC Database Search


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MMsINC code: MMs01464686

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H16ClN3O5S/c1-11-4-6-12(7-5-11)26(23,24)19-9-15(22)25-10-14(21)20-13-3-2-8-18-16(13)17/h2-8,19H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5956 kcal/mol

Physical Properties
Molecular Weight: 397.839 g/mol	logS: -3.88879	SlogP: 1.50362	Reactive groups: 1

Topological Properties
Globularity: 0.0464329	Sterimol/B1: 2.34406	Sterimol/B2: 3.81398	Sterimol/B3: 5.01982
Sterimol/B4: 7.95745	Sterimol/L: 19.0093

Surface and Volume Properties
Accessible surface: 649.319	Positive charged surface: 342.92	Negative charged surface: 306.399	Volume: 333.125
Hydrophobic surface: 455.846	Hydrophilic surface: 193.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.