MMsINC Database Search


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MMsINC code: MMs00250233

Type: Neutral
Formula: C₁₄H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc2c(n1CC)cccc2)C

InChI:

InChI=1/C14H20N4O2S/c1-3-18-13-7-5-4-6-12(13)15-14(18)16-8-10-17(11-9-16)21(2,19)20/h4-7H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8179 kcal/mol

Physical Properties
Molecular Weight: 308.406 g/mol	logS: -2.58783	SlogP: 1.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0570178	Sterimol/B1: 2.49116	Sterimol/B2: 3.52916	Sterimol/B3: 3.77012
Sterimol/B4: 7.59196	Sterimol/L: 16.2931

Surface and Volume Properties
Accessible surface: 523.448	Positive charged surface: 338.132	Negative charged surface: 185.316	Volume: 286
Hydrophobic surface: 409.472	Hydrophilic surface: 113.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.