MMsINC Database Search


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MMsINC code: MMs02690225

Type: Neutral
Formula: C₁₄H₂₄N₄O₃S

SMILES:

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

InChI:

InChI=1/C14H24N4O3S/c1-12(2)16-22(20,21)13-4-3-5-15-14(13)18-8-6-17(7-9-18)10-11-19/h3-5,12,16,19H,6-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8671 kcal/mol

Physical Properties
Molecular Weight: 328.437 g/mol	logS: -0.702	SlogP: -0.1174	Reactive groups: 0

Topological Properties
Globularity: 0.13481	Sterimol/B1: 2.40357	Sterimol/B2: 3.86683	Sterimol/B3: 4.07117
Sterimol/B4: 8.22914	Sterimol/L: 14.3365

Surface and Volume Properties
Accessible surface: 541.58	Positive charged surface: 406.877	Negative charged surface: 134.703	Volume: 308.125
Hydrophobic surface: 380.431	Hydrophilic surface: 161.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02690226
PUBCHEM-ZINC00481458