MMsINC Database Search


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MMsINC code: MMs02074061

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

s1c2cc(C)c(cc2nc1N(Cc1cccnc1)C(=O)COc1ccccc1)C

InChI:

InChI=1/C23H21N3O2S/c1-16-11-20-21(12-17(16)2)29-23(25-20)26(14-18-7-6-10-24-13-18)22(27)15-28-19-8-4-3-5-9-19/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.712 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -6.07015	SlogP: 5.18674	Reactive groups: 0

Topological Properties
Globularity: 0.0368902	Sterimol/B1: 2.98225	Sterimol/B2: 4.30479	Sterimol/B3: 5.4096
Sterimol/B4: 5.91676	Sterimol/L: 19.3701

Surface and Volume Properties
Accessible surface: 666.812	Positive charged surface: 394.487	Negative charged surface: 272.325	Volume: 386.625
Hydrophobic surface: 589.238	Hydrophilic surface: 77.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.