MMsINC Database Search


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MMsINC code: MMs00888731

Type: Neutral
Formula: C₁₈H₂₄N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C18H24N4O5S/c1-4-5-6-7-16(23)19-13-8-10-14(11-9-13)28(24,25)22-15-12-17(26-2)21-18(20-15)27-3/h8-12H,4-7H2,1-3H3,(H,19,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5373 kcal/mol

Physical Properties
Molecular Weight: 408.479 g/mol	logS: -5.23148	SlogP: 2.8134	Reactive groups: 0

Topological Properties
Globularity: 0.0479723	Sterimol/B1: 3.7936	Sterimol/B2: 4.00784	Sterimol/B3: 4.56501
Sterimol/B4: 7.14272	Sterimol/L: 21.313

Surface and Volume Properties
Accessible surface: 704.405	Positive charged surface: 495.661	Negative charged surface: 208.744	Volume: 370.75
Hydrophobic surface: 505.138	Hydrophilic surface: 199.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.