MMsINC Database Search


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MMsINC code: MMs00318118

Type: Neutral
Formula: C₁₈H₁₈N₄O₅S

SMILES:

S(CC(=O)NCC(OCC)=O)c1oc(nn1)COc1c2ncccc2ccc1

InChI:

InChI=1/C18H18N4O5S/c1-2-25-16(24)9-20-14(23)11-28-18-22-21-15(27-18)10-26-13-7-3-5-12-6-4-8-19-17(12)13/h3-8H,2,9-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6485 kcal/mol

Physical Properties
Molecular Weight: 402.431 g/mol	logS: -5.43598	SlogP: 2.2346	Reactive groups: 1

Topological Properties
Globularity: 0.0131622	Sterimol/B1: 2.8142	Sterimol/B2: 4.20246	Sterimol/B3: 4.63731
Sterimol/B4: 4.99575	Sterimol/L: 24.3473

Surface and Volume Properties
Accessible surface: 701.497	Positive charged surface: 428.426	Negative charged surface: 267.996	Volume: 353.375
Hydrophobic surface: 436.887	Hydrophilic surface: 264.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.