MMsINC Database Search


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MMsINC code: MMs03364626

Type: Neutral
Formula: C₁₅H₂₅N₄O₃S+

SMILES:

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

InChI:

InChI=1/C15H24N4O3S/c1-3-4-5-6-8-19-11-12(16-15(19)23-10-7-9-20)18(2)14(22)17-13(11)21/h20H,3-10H2,1-2H3,(H,17,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.42273 kcal/mol

Physical Properties
Molecular Weight: 341.456 g/mol	logS: -4.46694	SlogP: 1.923	Reactive groups: 0

Topological Properties
Globularity: 0.0558652	Sterimol/B1: 2.34841	Sterimol/B2: 4.47655	Sterimol/B3: 5.47318
Sterimol/B4: 8.78919	Sterimol/L: 16.1414

Surface and Volume Properties
Accessible surface: 623.774	Positive charged surface: 479.308	Negative charged surface: 144.467	Volume: 324.125
Hydrophobic surface: 377.39	Hydrophilic surface: 246.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.