MMsINC Database Search


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MMsINC code: MMs02924827

Type: Ionized
Formula: C₁₈H₂₇N₄O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1cn(nc1C)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H26N4O2S/c1-4-21-14-17(16(3)19-21)13-20-9-11-22(12-10-20)25(23,24)18-7-5-15(2)6-8-18/h5-8,14H,4,9-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5198 kcal/mol

Physical Properties
Molecular Weight: 363.506 g/mol	logS: -2.53325	SlogP: 1.14204	Reactive groups: 0

Topological Properties
Globularity: 0.132527	Sterimol/B1: 3.4637	Sterimol/B2: 3.89199	Sterimol/B3: 4.54357
Sterimol/B4: 7.49921	Sterimol/L: 15.1883

Surface and Volume Properties
Accessible surface: 621.457	Positive charged surface: 429.308	Negative charged surface: 192.149	Volume: 357.5
Hydrophobic surface: 500.97	Hydrophilic surface: 120.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02924826
PUBCHEM-ZINC02782436