MMsINC Database Search


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MMsINC code: MMs00262002

Type: Neutral
Formula: C₁₅H₂₄N₄O₄S

SMILES:

S(CC(O)CO)c1nc2N(C)C(=O)NC(=O)c2n1CCCCCC

InChI:

InChI=1/C15H24N4O4S/c1-3-4-5-6-7-19-11-12(18(2)14(23)17-13(11)22)16-15(19)24-9-10(21)8-20/h10,20-21H,3-9H2,1-2H3,(H,17,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.25976 kcal/mol

Physical Properties
Molecular Weight: 356.447 g/mol	logS: -4.08702	SlogP: 1.4747	Reactive groups: 0

Topological Properties
Globularity: 0.0581137	Sterimol/B1: 2.19367	Sterimol/B2: 4.48308	Sterimol/B3: 4.91163
Sterimol/B4: 9.08676	Sterimol/L: 16.5079

Surface and Volume Properties
Accessible surface: 637.095	Positive charged surface: 475.214	Negative charged surface: 161.881	Volume: 328.875
Hydrophobic surface: 360.293	Hydrophilic surface: 276.802

Pharmacophoric Properties
Hydrogen bond donors: 3	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.