MMsINC Database Search


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MMsINC code: MMs02081076

Type: Ionized
Formula: C₁₈H₂₂N₃O₂S₂+

SMILES:

s1c2c(CC[NH+](C2)C)c(C(=O)N)c1NC(=O)c1cc(SCC)ccc1

InChI:

InChI=1/C18H21N3O2S2/c1-3-24-12-6-4-5-11(9-12)17(23)20-18-15(16(19)22)13-7-8-21(2)10-14(13)25-18/h4-6,9H,3,7-8,10H2,1-2H3,(H2,19,22)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.944 kcal/mol

Physical Properties
Molecular Weight: 376.525 g/mol	logS: -5.10446	SlogP: 2.04847	Reactive groups: 0

Topological Properties
Globularity: 0.0170248	Sterimol/B1: 2.59398	Sterimol/B2: 3.15368	Sterimol/B3: 3.16109
Sterimol/B4: 7.49218	Sterimol/L: 20.1644

Surface and Volume Properties
Accessible surface: 635.906	Positive charged surface: 428.052	Negative charged surface: 207.854	Volume: 349.375
Hydrophobic surface: 416.713	Hydrophilic surface: 219.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02081075
IFLAB-ZINC05241179