MMsINC Database Search


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MMsINC code: MMs02754585

Type: Neutral
Formula: C₁₅H₂₁N₃O₃S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C15H21N3O3S2/c1-12(19)16-15(22)17-13-6-8-14(9-7-13)23(20,21)18-10-4-2-3-5-11-18/h6-9H,2-5,10-11H2,1H3,(H2,16,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.163 kcal/mol

Physical Properties
Molecular Weight: 355.483 g/mol	logS: -3.9273	SlogP: 2.0842	Reactive groups: 0

Topological Properties
Globularity: 0.0355024	Sterimol/B1: 2.90042	Sterimol/B2: 3.68021	Sterimol/B3: 4.3256
Sterimol/B4: 4.50856	Sterimol/L: 18.5343

Surface and Volume Properties
Accessible surface: 574.226	Positive charged surface: 353.527	Negative charged surface: 220.699	Volume: 316.25
Hydrophobic surface: 402.819	Hydrophilic surface: 171.407

Pharmacophoric Properties
Hydrogen bond donors: 2	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.