MMsINC Database Search


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MMsINC code: MMs03080892

Type: Neutral
Formula: C₁₈H₂₆N₄O₆S

SMILES:

S(\C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)\CCOC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.596 kcal/mol

Physical Properties
Molecular Weight: 426.494 g/mol	logS: -3.37021	SlogP: 3.27642	Reactive groups: 0

Topological Properties
Globularity: 0.0889022	Sterimol/B1: 3.67856	Sterimol/B2: 4.42118	Sterimol/B3: 4.49721
Sterimol/B4: 12.3879	Sterimol/L: 17.1041

Surface and Volume Properties
Accessible surface: 725.99	Positive charged surface: 495.324	Negative charged surface: 230.667	Volume: 391.75
Hydrophobic surface: 436.553	Hydrophilic surface: 289.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.