MMsINC Database Search


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MMsINC code: MMs03019580

Type: Neutral
Formula: C₁₁H₁₈N₄O₂S

SMILES:

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

InChI:

InChI=1/C11H18N4O2S/c1-12-18(16,17)10-4-3-5-13-11(10)15-8-6-14(2)7-9-15/h3-5,12H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5497 kcal/mol

Physical Properties
Molecular Weight: 270.357 g/mol	logS: -0.25012	SlogP: -0.2585	Reactive groups: 0

Topological Properties
Globularity: 0.174006	Sterimol/B1: 2.29073	Sterimol/B2: 2.76307	Sterimol/B3: 4.87793
Sterimol/B4: 7.77684	Sterimol/L: 12.5301

Surface and Volume Properties
Accessible surface: 457.546	Positive charged surface: 367.697	Negative charged surface: 89.849	Volume: 248.75
Hydrophobic surface: 371.347	Hydrophilic surface: 86.199

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

MMs03019581
PUBCHEM-ZINC03603074