MMsINC Database Search


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MMsINC code: MMs02939296

Type: Neutral
Formula: C₁₅H₁₇N₅OS

SMILES:

S(CCOc1ccc(cc1)C)C1=NN1c1nc(nc(c1)C)N

InChI:

InChI=1/C15H17N5OS/c1-10-3-5-12(6-4-10)21-7-8-22-15-19-20(15)13-9-11(2)17-14(16)18-13/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.74 kcal/mol

Physical Properties
Molecular Weight: 315.401 g/mol	logS: -5.05312	SlogP: 2.57884	Reactive groups: 0

Topological Properties
Globularity: 0.00467458	Sterimol/B1: 2.51205	Sterimol/B2: 2.51649	Sterimol/B3: 4.27836
Sterimol/B4: 4.82795	Sterimol/L: 21.1603

Surface and Volume Properties
Accessible surface: 621.019	Positive charged surface: 380.87	Negative charged surface: 240.149	Volume: 304.5
Hydrophobic surface: 414.372	Hydrophilic surface: 206.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.