MMsINC Database Search


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MMsINC code: MMs00508985

Type: Neutral
Formula: C₂₀H₁₇N₅O₃S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C20H17N5O3S/c1-25-14-5-3-2-4-13(14)18-19(25)22-20(24-23-18)29-10-17(26)21-9-12-6-7-15-16(8-12)28-11-27-15/h2-8H,9-11H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2596 kcal/mol

Physical Properties
Molecular Weight: 407.454 g/mol	logS: -6.56316	SlogP: 3.2793	Reactive groups: 0

Topological Properties
Globularity: 0.0214664	Sterimol/B1: 2.39145	Sterimol/B2: 3.12102	Sterimol/B3: 4.44172
Sterimol/B4: 7.66573	Sterimol/L: 21.9673

Surface and Volume Properties
Accessible surface: 680.751	Positive charged surface: 419.523	Negative charged surface: 255.668	Volume: 360.5
Hydrophobic surface: 476.541	Hydrophilic surface: 204.21

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.