MMsINC Database Search


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MMsINC code: MMs01532862

Type: Neutral
Formula: C₁₆H₂₄N₄O₃S

SMILES:

S(CCC(NC(=O)N)C(=O)N(CC(=O)Nc1ccc(cc1)C)C)C

InChI:

InChI=1/C16H24N4O3S/c1-11-4-6-12(7-5-11)18-14(21)10-20(2)15(22)13(8-9-24-3)19-16(17)23/h4-7,13H,8-10H2,1-3H3,(H,18,21)(H3,17,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9398 kcal/mol

Physical Properties
Molecular Weight: 352.459 g/mol	logS: -3.4409	SlogP: 1.18192	Reactive groups: 0

Topological Properties
Globularity: 0.134995	Sterimol/B1: 3.55867	Sterimol/B2: 4.94237	Sterimol/B3: 5.04613
Sterimol/B4: 7.01184	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 642.222	Positive charged surface: 432.31	Negative charged surface: 209.912	Volume: 334.875
Hydrophobic surface: 433.115	Hydrophilic surface: 209.107

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.