MMsINC Database Search


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MMsINC code: MMs03838286

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)c1c2c([nH]c1C)cccc2)\C=C/c1ccccc1

InChI:

InChI=1/C23H25N3O3S/c1-18-23(20-9-5-6-10-21(20)24-18)22(27)17-25-12-14-26(15-13-25)30(28,29)16-11-19-7-3-2-4-8-19/h2-11,16,24H,12-15,17H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.489 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.26432	SlogP: 3.27732	Reactive groups: 0

Topological Properties
Globularity: 0.0555596	Sterimol/B1: 2.47247	Sterimol/B2: 3.29435	Sterimol/B3: 4.67576
Sterimol/B4: 7.7117	Sterimol/L: 19.9035

Surface and Volume Properties
Accessible surface: 682.847	Positive charged surface: 424.471	Negative charged surface: 253.571	Volume: 401
Hydrophobic surface: 593.254	Hydrophilic surface: 89.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.