MMsINC Database Search


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MMsINC code: MMs03576529

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O3S/c24-19(20-13-18-21-16-5-1-2-6-17(16)22-18)14-7-9-15(10-8-14)27(25,26)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7177 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.01637	SlogP: 2.5438	Reactive groups: 0

Topological Properties
Globularity: 0.0634946	Sterimol/B1: 2.42459	Sterimol/B2: 3.51728	Sterimol/B3: 4.81079
Sterimol/B4: 7.30542	Sterimol/L: 18.3813

Surface and Volume Properties
Accessible surface: 653.233	Positive charged surface: 393.158	Negative charged surface: 260.074	Volume: 348
Hydrophobic surface: 495.76	Hydrophilic surface: 157.473

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.