MMsINC Database Search


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MMsINC code: MMs02137043

Type: Neutral
Formula: C₁₅H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CCCCC1c1cccnc1)c1nc(n(c1)C)C

InChI:

InChI=1/C15H20N4O2S/c1-12-17-15(11-18(12)2)22(20,21)19-9-4-3-7-14(19)13-6-5-8-16-10-13/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7148 kcal/mol

Physical Properties
Molecular Weight: 320.417 g/mol	logS: -1.36413	SlogP: 2.49412	Reactive groups: 0

Topological Properties
Globularity: 0.220196	Sterimol/B1: 2.40018	Sterimol/B2: 2.71065	Sterimol/B3: 5.94813
Sterimol/B4: 8.75073	Sterimol/L: 12.0833

Surface and Volume Properties
Accessible surface: 500.655	Positive charged surface: 370.416	Negative charged surface: 130.239	Volume: 291.5
Hydrophobic surface: 425.207	Hydrophilic surface: 75.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.