MMsINC Database Search


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MMsINC code: MMs01021849

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2N(CCOc2cc1)C

InChI:

InChI=1/C15H17N3O3S/c1-18-7-8-21-15-5-4-13(9-14(15)18)22(19,20)17-11-12-3-2-6-16-10-12/h2-6,9-10,17H,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9025 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -1.85925	SlogP: 1.6551	Reactive groups: 0

Topological Properties
Globularity: 0.125612	Sterimol/B1: 2.2161	Sterimol/B2: 4.13191	Sterimol/B3: 5.45184
Sterimol/B4: 6.46332	Sterimol/L: 15.752

Surface and Volume Properties
Accessible surface: 543.797	Positive charged surface: 381.425	Negative charged surface: 162.373	Volume: 285.875
Hydrophobic surface: 420.199	Hydrophilic surface: 123.598

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.