MMsINC Database Search


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MMsINC code: MMs00441692

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

S(CCNC(=O)CN(S(=O)(=O)C)c1ccccc1)c1ncccc1

InChI:

InChI=1/C16H19N3O3S2/c1-24(21,22)19(14-7-3-2-4-8-14)13-15(20)17-11-12-23-16-9-5-6-10-18-16/h2-10H,11-13H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.679 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -3.33987	SlogP: 1.7561	Reactive groups: 0

Topological Properties
Globularity: 0.0399322	Sterimol/B1: 2.39987	Sterimol/B2: 3.57701	Sterimol/B3: 3.93113
Sterimol/B4: 8.2081	Sterimol/L: 18.9773

Surface and Volume Properties
Accessible surface: 617.46	Positive charged surface: 363.563	Negative charged surface: 253.897	Volume: 328.5
Hydrophobic surface: 476.676	Hydrophilic surface: 140.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.