MMsINC Database Search


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MMsINC code: MMs01407453

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

S(CC(=O)NC(=O)NC1CCCC1)c1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C19H23N3O2S/c1-12-6-5-9-15-13(2)10-17(22-18(12)15)25-11-16(23)21-19(24)20-14-7-3-4-8-14/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3,(H2,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7418 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -5.29749	SlogP: 3.71214	Reactive groups: 0

Topological Properties
Globularity: 0.0200744	Sterimol/B1: 2.48316	Sterimol/B2: 3.43579	Sterimol/B3: 3.58822
Sterimol/B4: 7.47226	Sterimol/L: 19.1724

Surface and Volume Properties
Accessible surface: 643.392	Positive charged surface: 406.874	Negative charged surface: 231.208	Volume: 346.75
Hydrophobic surface: 496.376	Hydrophilic surface: 147.016

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.