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MMsINC code: MMs02080833

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S₂

SMILES:

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

InChI:

InChI=1/C19H23N3O2S2/c1-3-22-10-9-12-15(11-22)26-19(16(12)17(20)23)21-18(24)13-7-5-6-8-14(13)25-4-2/h5-8H,3-4,9-11H2,1-2H3,(H2,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8027 kcal/mol

Physical Properties
Molecular Weight: 389.544 g/mol	logS: -5.45606	SlogP: 3.85567	Reactive groups: 0

Topological Properties
Globularity: 0.0229861	Sterimol/B1: 2.5275	Sterimol/B2: 3.06899	Sterimol/B3: 3.91132
Sterimol/B4: 9.05145	Sterimol/L: 16.9389

Surface and Volume Properties
Accessible surface: 655.542	Positive charged surface: 430.908	Negative charged surface: 224.634	Volume: 362.5
Hydrophobic surface: 464.67	Hydrophilic surface: 190.872

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

MMs02080834
IFLAB-ZINC05240754