MMsINC Database Search


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MMsINC code: MMs01732792

Type: Ionized
Formula: C₁₇H₂₂N₃OS₂+

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)C(=S)N1CC[NH+](CC1)C

InChI:

InChI=1/C17H21N3OS2/c1-12-16(13-5-3-4-6-14(13)18-12)15(21)11-23-17(22)20-9-7-19(2)8-10-20/h3-6,18H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1596 kcal/mol

Physical Properties
Molecular Weight: 348.515 g/mol	logS: -4.90174	SlogP: 1.50742	Reactive groups: 0

Topological Properties
Globularity: 0.0359287	Sterimol/B1: 2.71037	Sterimol/B2: 3.13086	Sterimol/B3: 3.49401
Sterimol/B4: 8.12693	Sterimol/L: 17.6179

Surface and Volume Properties
Accessible surface: 601.704	Positive charged surface: 385.09	Negative charged surface: 210.984	Volume: 337.5
Hydrophobic surface: 418.086	Hydrophilic surface: 183.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01732791
IBS-ZINC00217452