MMsINC Database Search


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MMsINC code: MMs00709233

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S(Cc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C20H16N4O2S/c1-12-9-18(25)24-20(21-12)27-11-17-22-15-8-7-14(10-16(15)23-17)19(26)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,23)(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.474 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -6.11283	SlogP: 3.6831	Reactive groups: 0

Topological Properties
Globularity: 0.0464185	Sterimol/B1: 2.2785	Sterimol/B2: 3.60714	Sterimol/B3: 5.98669
Sterimol/B4: 7.00845	Sterimol/L: 19.4592

Surface and Volume Properties
Accessible surface: 637.159	Positive charged surface: 351.436	Negative charged surface: 285.723	Volume: 340
Hydrophobic surface: 429.067	Hydrophilic surface: 208.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.