MMsINC Database Search


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MMsINC code: MMs00225229

Type: Neutral
Formula: C₁₇H₁₈N₆O₃S

SMILES:

S(CC(=O)Nc1ncc(cc1)C)c1nnnn1-c1cc(OC)ccc1OC

InChI:

InChI=1/C17H18N6O3S/c1-11-4-7-15(18-9-11)19-16(24)10-27-17-20-21-22-23(17)13-8-12(25-2)5-6-14(13)26-3/h4-9H,10H2,1-3H3,(H,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.954 kcal/mol

Physical Properties
Molecular Weight: 386.436 g/mol	logS: -3.98725	SlogP: 2.11372	Reactive groups: 0

Topological Properties
Globularity: 0.0366363	Sterimol/B1: 3.35962	Sterimol/B2: 3.93586	Sterimol/B3: 4.7761
Sterimol/B4: 7.33811	Sterimol/L: 19.0075

Surface and Volume Properties
Accessible surface: 663.434	Positive charged surface: 436.718	Negative charged surface: 192.914	Volume: 344.5
Hydrophobic surface: 519.489	Hydrophilic surface: 143.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.