MMsINC Database Search


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MMsINC code: MMs03883473

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

s1c(ccc1C(=O)Nc1ccc(cc1)C(=O)C)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C23H21N3O2S/c1-3-14-26-19-7-5-4-6-18(19)25-22(26)20-12-13-21(29-20)23(28)24-17-10-8-16(9-11-17)15(2)27/h4-13H,3,14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4457 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -6.97096	SlogP: 5.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0150734	Sterimol/B1: 2.17027	Sterimol/B2: 2.44806	Sterimol/B3: 3.44862
Sterimol/B4: 8.46445	Sterimol/L: 21.7551

Surface and Volume Properties
Accessible surface: 688.206	Positive charged surface: 385.021	Negative charged surface: 303.184	Volume: 382.375
Hydrophobic surface: 561.798	Hydrophilic surface: 126.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.