MMsINC Database Search


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MMsINC code: MMs00511979

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCCc1ccccc1)N1CCCC1

InChI:

InChI=1/C19H23N3O3S/c23-19(20-13-12-16-8-2-1-3-9-16)17-10-4-5-11-18(17)21-26(24,25)22-14-6-7-15-22/h1-5,8-11,21H,6-7,12-15H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1774 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.52361	SlogP: 2.41157	Reactive groups: 0

Topological Properties
Globularity: 0.0925873	Sterimol/B1: 3.77129	Sterimol/B2: 4.14924	Sterimol/B3: 4.67594
Sterimol/B4: 6.84007	Sterimol/L: 16.8463

Surface and Volume Properties
Accessible surface: 631.172	Positive charged surface: 392.049	Negative charged surface: 239.123	Volume: 349.5
Hydrophobic surface: 526.577	Hydrophilic surface: 104.595

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.