MMsINC Database Search


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MMsINC code: MMs03145991

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)C=1NC(=O)C(c2ccccc2)=C(N=1)N

InChI:

InChI=1/C20H20N4O3S/c1-2-27-15-10-8-14(9-11-15)22-16(25)12-28-20-23-18(21)17(19(26)24-20)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,25)(H3,21,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8147 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -5.91207	SlogP: 2.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0135019	Sterimol/B1: 3.0386	Sterimol/B2: 3.23971	Sterimol/B3: 3.62876
Sterimol/B4: 4.47457	Sterimol/L: 23.8542

Surface and Volume Properties
Accessible surface: 690.415	Positive charged surface: 427.065	Negative charged surface: 263.351	Volume: 364.125
Hydrophobic surface: 443.891	Hydrophilic surface: 246.524

Pharmacophoric Properties
Hydrogen bond donors: 3	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.