MMsINC Database Search


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MMsINC code: MMs02690142

Type: Neutral
Formula: C₁₃H₂₂N₄O₂S

SMILES:

S(=O)(=O)(NC(C)C)c1cccnc1N1CCN(CC1)C

InChI:

InChI=1/C13H22N4O2S/c1-11(2)15-20(18,19)12-5-4-6-14-13(12)17-9-7-16(3)8-10-17/h4-6,11,15H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9212 kcal/mol

Physical Properties
Molecular Weight: 298.411 g/mol	logS: -0.90454	SlogP: 0.5201	Reactive groups: 0

Topological Properties
Globularity: 0.193175	Sterimol/B1: 2.39946	Sterimol/B2: 3.88398	Sterimol/B3: 4.05806
Sterimol/B4: 8.19754	Sterimol/L: 12.8299

Surface and Volume Properties
Accessible surface: 499.567	Positive charged surface: 380.32	Negative charged surface: 119.248	Volume: 283.5
Hydrophobic surface: 386.723	Hydrophilic surface: 112.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02690143
PUBCHEM-ZINC00481370