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MMsINC code: MMs02080848

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S₂

SMILES:

s1c2c(CCN(C2)C)c(C(=O)N)c1NC(=O)c1ccccc1SCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2057 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -5.12885	SlogP: 3.46557	Reactive groups: 0

Topological Properties
Globularity: 0.0195458	Sterimol/B1: 1.969	Sterimol/B2: 3.01502	Sterimol/B3: 3.13476
Sterimol/B4: 9.43559	Sterimol/L: 16.8218

Surface and Volume Properties
Accessible surface: 630.78	Positive charged surface: 423.882	Negative charged surface: 206.898	Volume: 344.375
Hydrophobic surface: 462.282	Hydrophilic surface: 168.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02080849
IFLAB-ZINC05240772