MMsINC Database Search


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MMsINC code: MMs02618521

Type: Neutral
Formula: C₂₃H₂₀N₄OS

SMILES:

S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C23H20N4OS/c1-14-7-12-18(15(2)13-14)22(28)27-23(29)24-17-10-8-16(9-11-17)21-25-19-5-3-4-6-20(19)26-21/h3-13H,1-2H3,(H,25,26)(H2,24,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.054 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -8.87156	SlogP: 4.97354	Reactive groups: 0

Topological Properties
Globularity: 0.0130129	Sterimol/B1: 2.9991	Sterimol/B2: 3.0324	Sterimol/B3: 3.66103
Sterimol/B4: 5.26407	Sterimol/L: 23.2226

Surface and Volume Properties
Accessible surface: 687.134	Positive charged surface: 386.862	Negative charged surface: 300.272	Volume: 382.625
Hydrophobic surface: 554.89	Hydrophilic surface: 132.244

Pharmacophoric Properties
Hydrogen bond donors: 4	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.