MMsINC Database Search


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MMsINC code: MMs01626491

Type: Neutral
Formula: C₁₆H₁₉N₃O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)NS(=O)(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C16H19N3O5S2/c1-12-7-9-14(10-8-12)25(21,22)18-16(20)17-13-5-4-6-15(11-13)26(23,24)19(2)3/h4-11H,1-3H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.71084 kcal/mol

Physical Properties
Molecular Weight: 397.476 g/mol	logS: -3.86262	SlogP: 1.75572	Reactive groups: 0

Topological Properties
Globularity: 0.100341	Sterimol/B1: 2.28186	Sterimol/B2: 3.24957	Sterimol/B3: 5.67394
Sterimol/B4: 8.11561	Sterimol/L: 17.3378

Surface and Volume Properties
Accessible surface: 626.921	Positive charged surface: 369.53	Negative charged surface: 257.392	Volume: 335.375
Hydrophobic surface: 451.979	Hydrophilic surface: 174.942

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.