MMsINC Database Search


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MMsINC code: MMs03080667

Type: Neutral
Formula: C₁₆H₂₄N₄O₃S

SMILES:

S=C(C(N(Cc1cnc(nc1N)C)C=O)C)CCOC(=O)C(C)C

InChI:

InChI=1/C16H24N4O3S/c1-10(2)16(22)23-6-5-14(24)11(3)20(9-21)8-13-7-18-12(4)19-15(13)17/h7,9-11H,5-6,8H2,1-4H3,(H2,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7094 kcal/mol

Physical Properties
Molecular Weight: 352.459 g/mol	logS: -2.86142	SlogP: 1.93972	Reactive groups: 1

Topological Properties
Globularity: 0.0408473	Sterimol/B1: 2.48079	Sterimol/B2: 3.56053	Sterimol/B3: 3.66508
Sterimol/B4: 5.82547	Sterimol/L: 20.2285

Surface and Volume Properties
Accessible surface: 618.53	Positive charged surface: 420.738	Negative charged surface: 197.792	Volume: 336.375
Hydrophobic surface: 371.553	Hydrophilic surface: 246.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.