MMsINC Database Search


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MMsINC code: MMs00649992

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)C1=Nc2c(ccc(c2)C(OC)=O)C(=O)N1CC

InChI:

InChI=1/C20H18N4O3S/c1-3-24-18(25)13-9-8-12(19(26)27-2)10-16(13)23-20(24)28-11-17-21-14-6-4-5-7-15(14)22-17/h4-10H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9455 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.86166	SlogP: 4.0125	Reactive groups: 0

Topological Properties
Globularity: 0.0387404	Sterimol/B1: 2.38558	Sterimol/B2: 2.99346	Sterimol/B3: 4.89503
Sterimol/B4: 9.97887	Sterimol/L: 19.7675

Surface and Volume Properties
Accessible surface: 664.3	Positive charged surface: 427.612	Negative charged surface: 236.688	Volume: 356.875
Hydrophobic surface: 492.764	Hydrophilic surface: 171.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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.