MMsINC Database Search


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MMsINC code: MMs00435813

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S₂

SMILES:

S(CCNC(=O)CN(S(=O)(=O)C)c1cc(ccc1C)C)c1ncccc1

InChI:

InChI=1/C18H23N3O3S2/c1-14-7-8-15(2)16(12-14)21(26(3,23)24)13-17(22)19-10-11-25-18-6-4-5-9-20-18/h4-9,12H,10-11,13H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3258 kcal/mol

Physical Properties
Molecular Weight: 393.532 g/mol	logS: -3.97426	SlogP: 2.37294	Reactive groups: 0

Topological Properties
Globularity: 0.0696352	Sterimol/B1: 2.21722	Sterimol/B2: 3.88267	Sterimol/B3: 4.45368
Sterimol/B4: 9.33627	Sterimol/L: 18.0336

Surface and Volume Properties
Accessible surface: 671.295	Positive charged surface: 411.167	Negative charged surface: 260.127	Volume: 363.875
Hydrophobic surface: 534.799	Hydrophilic surface: 136.496

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.