MMsINC Database Search


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MMsINC code: MMs02081084

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3498 kcal/mol

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

Topological Properties
Globularity: 0.0209848	Sterimol/B1: 3.08561	Sterimol/B2: 3.4908	Sterimol/B3: 3.51368
Sterimol/B4: 7.26372	Sterimol/L: 20.7579

Surface and Volume Properties
Accessible surface: 667.622	Positive charged surface: 394.368	Negative charged surface: 273.254	Volume: 362
Hydrophobic surface: 441.164	Hydrophilic surface: 226.458

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: no related molecules available.