MMsINC Database Search


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MMsINC code: MMs00240590

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

s1c2nc3cc(ccc3cc2c(N)c1C(=O)N1CC(=O)Nc2c1cccc2)C

InChI:

InChI=1/C21H16N4O2S/c1-11-6-7-12-9-13-18(22)19(28-20(13)24-15(12)8-11)21(27)25-10-17(26)23-14-4-2-3-5-16(14)25/h2-9H,10,22H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.873 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -6.801	SlogP: 3.93902	Reactive groups: 0

Topological Properties
Globularity: 0.0367323	Sterimol/B1: 3.08148	Sterimol/B2: 3.65857	Sterimol/B3: 3.88034
Sterimol/B4: 5.56111	Sterimol/L: 19.4799

Surface and Volume Properties
Accessible surface: 608.189	Positive charged surface: 332.758	Negative charged surface: 265.384	Volume: 344.375
Hydrophobic surface: 435.383	Hydrophilic surface: 172.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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.