MMsINC Database Search


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MMsINC code: MMs02674657

Type: Neutral
Formula: C₁₂H₁₈N₄O₂S

SMILES:

S1C(CCO)(C)C(N(c2cnc(nc2N)C)C1=O)C

InChI:

InChI=1/C12H18N4O2S/c1-7-12(3,4-5-17)19-11(18)16(7)9-6-14-8(2)15-10(9)13/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15)/t7-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2463 kcal/mol

Physical Properties
Molecular Weight: 282.368 g/mol	logS: -2.2586	SlogP: 1.57002	Reactive groups: 0

Topological Properties
Globularity: 0.081681	Sterimol/B1: 2.6502	Sterimol/B2: 3.97825	Sterimol/B3: 4.41924
Sterimol/B4: 5.05814	Sterimol/L: 15.1926

Surface and Volume Properties
Accessible surface: 480.246	Positive charged surface: 307.192	Negative charged surface: 173.055	Volume: 257.25
Hydrophobic surface: 239.515	Hydrophilic surface: 240.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.