MMsINC Database Search


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MMsINC code: MMs02114450

Type: Ionized
Formula: C₁₇H₂₃N₄O₂S+

SMILES:

S(=O)(=O)(Nc1ccc(nc1)N1CC[NH+](CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O2S/c1-14-3-6-16(7-4-14)24(22,23)19-15-5-8-17(18-13-15)21-11-9-20(2)10-12-21/h3-8,13,19H,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7505 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -2.52351	SlogP: 0.52552	Reactive groups: 0

Topological Properties
Globularity: 0.0987459	Sterimol/B1: 2.02552	Sterimol/B2: 3.59862	Sterimol/B3: 4.04798
Sterimol/B4: 8.42186	Sterimol/L: 15.559

Surface and Volume Properties
Accessible surface: 602.537	Positive charged surface: 435.769	Negative charged surface: 166.768	Volume: 330.375
Hydrophobic surface: 450.813	Hydrophilic surface: 151.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02114449
KEYORGANICS-ZINC03997402