MMsINC Database Search


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MMsINC code: MMs00174921

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O3S/c1-15-7-9-18(10-8-15)26(24,25)22-12-4-5-16(14-22)19(23)21-13-17-6-2-3-11-20-17/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.975 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.91647	SlogP: 2.37352	Reactive groups: 0

Topological Properties
Globularity: 0.109125	Sterimol/B1: 2.11411	Sterimol/B2: 3.9084	Sterimol/B3: 4.52043
Sterimol/B4: 9.16637	Sterimol/L: 15.8603

Surface and Volume Properties
Accessible surface: 629.453	Positive charged surface: 399.955	Negative charged surface: 229.497	Volume: 347.75
Hydrophobic surface: 518.82	Hydrophilic surface: 110.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.