MMsINC Database Search


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MMsINC code: MMs01065280

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S(C)c1nc(C)c(cn1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N4OS/c1-11-14(10-20-17(21-11)23-2)16(22)18-8-7-12-9-19-15-6-4-3-5-13(12)15/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3057 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -4.48967	SlogP: 2.96069	Reactive groups: 0

Topological Properties
Globularity: 0.0752588	Sterimol/B1: 2.19058	Sterimol/B2: 3.64818	Sterimol/B3: 5.27928
Sterimol/B4: 6.9692	Sterimol/L: 18.5296

Surface and Volume Properties
Accessible surface: 595.072	Positive charged surface: 367.962	Negative charged surface: 222.545	Volume: 311.5
Hydrophobic surface: 445.221	Hydrophilic surface: 149.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.