MMsINC Database Search


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MMsINC code: MMs00211373

Type: Neutral
Formula: C₂₀H₁₇N₅O₃S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C20H17N5O3S/c26-16-6-1-5-15(10-16)22-18(27)13-29-20-24-23-19(14-4-2-8-21-11-14)25(20)12-17-7-3-9-28-17/h1-11,26H,12-13H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.096 kcal/mol

Physical Properties
Molecular Weight: 407.454 g/mol	logS: -6.082	SlogP: 3.6842	Reactive groups: 0

Topological Properties
Globularity: 0.0375299	Sterimol/B1: 2.39573	Sterimol/B2: 4.84424	Sterimol/B3: 5.41735
Sterimol/B4: 5.4796	Sterimol/L: 20.4567

Surface and Volume Properties
Accessible surface: 667.58	Positive charged surface: 379.359	Negative charged surface: 288.221	Volume: 364.25
Hydrophobic surface: 480.592	Hydrophilic surface: 186.988

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.