MMsINC Database Search


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MMsINC code: MMs03413953

Type: Neutral
Formula: C₁₂H₁₉N₄O₂S+

SMILES:

S(CCCCC)c1[n+](c2c([nH]1)N(C)C(=O)NC2=O)C

InChI:

InChI=1/C12H18N4O2S/c1-4-5-6-7-19-12-13-9-8(15(12)2)10(17)14-11(18)16(9)3/h4-7H2,1-3H3,(H,14,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.5245 kcal/mol

Physical Properties
Molecular Weight: 283.376 g/mol	logS: -3.95249	SlogP: 1.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0182619	Sterimol/B1: 2.50721	Sterimol/B2: 2.51545	Sterimol/B3: 4.18635
Sterimol/B4: 6.08281	Sterimol/L: 16.5306

Surface and Volume Properties
Accessible surface: 520.823	Positive charged surface: 396.652	Negative charged surface: 124.171	Volume: 266.625
Hydrophobic surface: 303.353	Hydrophilic surface: 217.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.