MMsINC Database Search


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MMsINC code: MMs01174789

Type: Neutral
Formula: C₂₄H₂₈N₂O₃S

SMILES:

S1CCN(C(=O)c2cc(OC)ccc2)C12CCN(CC2)C(=O)c1ccc(cc1)CC

InChI:

InChI=1/C24H28N2O3S/c1-3-18-7-9-19(10-8-18)22(27)25-13-11-24(12-14-25)26(15-16-30-24)23(28)20-5-4-6-21(17-20)29-2/h4-10,17H,3,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=270.839 kcal/mol

Physical Properties
Molecular Weight: 424.565 g/mol	logS: -6.04808	SlogP: 4.07907	Reactive groups: 0

Topological Properties
Globularity: 0.115034	Sterimol/B1: 2.13867	Sterimol/B2: 5.1923	Sterimol/B3: 6.95636
Sterimol/B4: 7.626	Sterimol/L: 17.4516

Surface and Volume Properties
Accessible surface: 687.13	Positive charged surface: 464.539	Negative charged surface: 222.592	Volume: 405.25
Hydrophobic surface: 581.734	Hydrophilic surface: 105.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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.