MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02081311

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S₂

SMILES:

s1c2c(CCN(C2)C(=O)C)c(C(=O)N)c1NC(=O)c1ccc(SCC)cc1

InChI:

InChI=1/C19H21N3O3S2/c1-3-26-13-6-4-12(5-7-13)18(25)21-19-16(17(20)24)14-8-9-22(11(2)23)10-15(14)27-19/h4-7H,3,8-10H2,1-2H3,(H2,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7791 kcal/mol

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -5.3049	SlogP: 3.38227	Reactive groups: 0

Topological Properties
Globularity: 0.0216848	Sterimol/B1: 3.42005	Sterimol/B2: 3.69837	Sterimol/B3: 4.42701
Sterimol/B4: 5.60916	Sterimol/L: 20.5232

Surface and Volume Properties
Accessible surface: 665.12	Positive charged surface: 394.319	Negative charged surface: 270.801	Volume: 361.625
Hydrophobic surface: 439.762	Hydrophilic surface: 225.358

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.