MMsINC Database Search


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MMsINC code: MMs01392587

Type: Neutral
Formula: C₁₅H₁₅N₅O₂S

SMILES:

S(CC(=O)NC)c1nnc(n1Cc1occc1)-c1ncccc1

InChI:

InChI=1/C15H15N5O2S/c1-16-13(21)10-23-15-19-18-14(12-6-2-3-7-17-12)20(15)9-11-5-4-8-22-11/h2-8H,9-10H2,1H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9576 kcal/mol

Physical Properties
Molecular Weight: 329.384 g/mol	logS: -4.58889	SlogP: 2.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0418092	Sterimol/B1: 3.05542	Sterimol/B2: 3.54843	Sterimol/B3: 4.43222
Sterimol/B4: 6.48073	Sterimol/L: 17.5833

Surface and Volume Properties
Accessible surface: 569.712	Positive charged surface: 355.343	Negative charged surface: 214.368	Volume: 299.25
Hydrophobic surface: 426.439	Hydrophilic surface: 143.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.