MMsINC Database Search


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MMsINC code: MMs02081060

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S₂

SMILES:

s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)c1cc(SCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2426 kcal/mol

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

Topological Properties
Globularity: 0.0156228	Sterimol/B1: 2.09048	Sterimol/B2: 2.61845	Sterimol/B3: 3.7199
Sterimol/B4: 8.64118	Sterimol/L: 20.6956

Surface and Volume Properties
Accessible surface: 661.345	Positive charged surface: 420.458	Negative charged surface: 240.887	Volume: 362.125
Hydrophobic surface: 450.401	Hydrophilic surface: 210.944

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

MMs02081061
IFLAB-ZINC05241157