MMsINC Database Search


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MMsINC code: MMs02021105

Type: Neutral
Formula: C₁₇H₂₂N₄OS

SMILES:

S(C(CC)C)c1nnc(n1CCOC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N4OS/c1-4-12(2)23-17-20-19-16(21(17)9-10-22-3)14-11-18-15-8-6-5-7-13(14)15/h5-8,11-12,18H,4,9-10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5785 kcal/mol

Physical Properties
Molecular Weight: 330.456 g/mol	logS: -5.47492	SlogP: 4.2298	Reactive groups: 0

Topological Properties
Globularity: 0.118275	Sterimol/B1: 2.98976	Sterimol/B2: 4.87825	Sterimol/B3: 5.56858
Sterimol/B4: 6.77446	Sterimol/L: 16.1835

Surface and Volume Properties
Accessible surface: 608.331	Positive charged surface: 405.39	Negative charged surface: 199.121	Volume: 325.5
Hydrophobic surface: 464.199	Hydrophilic surface: 144.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.