MMsINC Database Search


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MMsINC code: MMs02063442

Type: Neutral
Formula: C₂₄H₂₃N₃O₂S

SMILES:

s1c2c(nc1N(C(=O)c1ccccc1Oc1ccccc1)CCN(C)C)cccc2

InChI:

InChI=1/C24H23N3O2S/c1-26(2)16-17-27(24-25-20-13-7-9-15-22(20)30-24)23(28)19-12-6-8-14-21(19)29-18-10-4-3-5-11-18/h3-15H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.315 kcal/mol

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -6.21633	SlogP: 5.297	Reactive groups: 0

Topological Properties
Globularity: 0.147486	Sterimol/B1: 2.99003	Sterimol/B2: 3.08606	Sterimol/B3: 6.17883
Sterimol/B4: 9.76697	Sterimol/L: 16.6038

Surface and Volume Properties
Accessible surface: 678.127	Positive charged surface: 438.77	Negative charged surface: 239.357	Volume: 402.125
Hydrophobic surface: 639.759	Hydrophilic surface: 38.368

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02063443
IFLAB-ZINC04585293