MMsINC Database Search


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MMsINC code: MMs01690093

Type: Neutral
Formula: C₁₆H₂₄N₄O₂S

SMILES:

S(CCC(NC(=O)N)C(=O)Nc1ccccc1N1CCCC1)C

InChI:

InChI=1/C16H24N4O2S/c1-23-11-8-13(19-16(17)22)15(21)18-12-6-2-3-7-14(12)20-9-4-5-10-20/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,18,21)(H3,17,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.533 kcal/mol

Physical Properties
Molecular Weight: 336.46 g/mol	logS: -3.38019	SlogP: 2.0153	Reactive groups: 0

Topological Properties
Globularity: 0.059956	Sterimol/B1: 2.30292	Sterimol/B2: 3.0077	Sterimol/B3: 3.66986
Sterimol/B4: 9.26683	Sterimol/L: 14.8919

Surface and Volume Properties
Accessible surface: 608.278	Positive charged surface: 420.9	Negative charged surface: 187.379	Volume: 324
Hydrophobic surface: 418.643	Hydrophilic surface: 189.635

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.