MMsINC Database Search


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MMsINC code: MMs01421916

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

s1c2c(nc1CCCC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)cccc2

InChI:

InChI=1/C23H25N3O2S/c1-17(27)18-9-11-19(12-10-18)25-13-15-26(16-14-25)23(28)8-4-7-22-24-20-5-2-3-6-21(20)29-22/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.743 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -4.26997	SlogP: 4.17037	Reactive groups: 0

Topological Properties
Globularity: 0.040155	Sterimol/B1: 2.42598	Sterimol/B2: 3.55272	Sterimol/B3: 4.38961
Sterimol/B4: 6.78117	Sterimol/L: 23.5653

Surface and Volume Properties
Accessible surface: 707.979	Positive charged surface: 446.09	Negative charged surface: 261.889	Volume: 394.375
Hydrophobic surface: 605.596	Hydrophilic surface: 102.383

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.