MMsINC Database Search


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MMsINC code: MMs01700866

Type: Neutral
Formula: C₁₆H₂₅N₃O₂S₂

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1ccc(NC(=S)NCC)cc1

InChI:

InChI=1/C16H25N3O2S2/c1-4-17-16(22)18-14-8-10-15(11-9-14)23(20,21)19-12(2)6-5-7-13(19)3/h8-13H,4-7H2,1-3H3,(H2,17,18,22)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.185 kcal/mol

Physical Properties
Molecular Weight: 355.527 g/mol	logS: -4.29417	SlogP: 2.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0513909	Sterimol/B1: 2.78559	Sterimol/B2: 4.40027	Sterimol/B3: 4.5393
Sterimol/B4: 5.05182	Sterimol/L: 18.4979

Surface and Volume Properties
Accessible surface: 589.663	Positive charged surface: 375.062	Negative charged surface: 214.601	Volume: 331.625
Hydrophobic surface: 394.372	Hydrophilic surface: 195.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.