MMsINC Database Search


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MMsINC code: MMs00731947

Type: Neutral
Formula: C₁₇H₂₁N₅S

SMILES:

S(Cc1ccccc1)C1=NN1c1nc(nc(C)c1CCCC)N

InChI:

InChI=1/C17H21N5S/c1-3-4-10-14-12(2)19-16(18)20-15(14)22-17(21-22)23-11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4293 kcal/mol

Physical Properties
Molecular Weight: 327.456 g/mol	logS: -6.20851	SlogP: 4.00059	Reactive groups: 0

Topological Properties
Globularity: 0.052351	Sterimol/B1: 2.49567	Sterimol/B2: 2.79586	Sterimol/B3: 4.52659
Sterimol/B4: 10.4611	Sterimol/L: 17.7282

Surface and Volume Properties
Accessible surface: 626.649	Positive charged surface: 400.28	Negative charged surface: 226.369	Volume: 326.125
Hydrophobic surface: 421.683	Hydrophilic surface: 204.966

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.