MMsINC Database Search


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MMsINC code: MMs02614194

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCCCO)c1)C

InChI:

InChI=1/C17H18N4OS/c1-12-20-15(9-17(21-12)19-5-3-6-22)13-8-14(11-18-10-13)16-4-2-7-23-16/h2,4,7-11,22H,3,5-6H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9357 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -3.57295	SlogP: 3.36982	Reactive groups: 0

Topological Properties
Globularity: 0.00781735	Sterimol/B1: 2.08261	Sterimol/B2: 2.37464	Sterimol/B3: 2.51208
Sterimol/B4: 9.00364	Sterimol/L: 18.7978

Surface and Volume Properties
Accessible surface: 602.86	Positive charged surface: 387.252	Negative charged surface: 210.016	Volume: 313
Hydrophobic surface: 466.018	Hydrophilic surface: 136.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.