MMsINC Database Search


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MMsINC code: MMs01600709

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(CC(=O)c1ccc(NC(=O)CCC)cc1)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C23H25N3O3S/c1-4-7-21(28)24-17-12-10-16(11-13-17)20(27)14-30-23-25-19-9-6-5-8-18(19)22(29)26(23)15(2)3/h5-6,8-13,15H,4,7,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6256 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -6.81341	SlogP: 4.893	Reactive groups: 0

Topological Properties
Globularity: 0.0181524	Sterimol/B1: 3.48174	Sterimol/B2: 3.7487	Sterimol/B3: 5.04586
Sterimol/B4: 7.41798	Sterimol/L: 20.1924

Surface and Volume Properties
Accessible surface: 738.391	Positive charged surface: 456.503	Negative charged surface: 281.889	Volume: 402.75
Hydrophobic surface: 547.153	Hydrophilic surface: 191.238

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.