MMsINC Database Search


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MMsINC code: MMs00205733

Type: Neutral
Formula: C₁₉H₂₂N₄O₄S

SMILES:

S(CC(=O)c1ccc(OC)cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C19H22N4O4S/c1-5-10-23-15-16(21(2)19(26)22(3)17(15)25)20-18(23)28-11-14(24)12-6-8-13(27-4)9-7-12/h6-9H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7879 kcal/mol

Physical Properties
Molecular Weight: 402.475 g/mol	logS: -4.99008	SlogP: 3.1849	Reactive groups: 0

Topological Properties
Globularity: 0.0172289	Sterimol/B1: 2.15531	Sterimol/B2: 2.45837	Sterimol/B3: 3.22953
Sterimol/B4: 10.183	Sterimol/L: 18.6028

Surface and Volume Properties
Accessible surface: 669.229	Positive charged surface: 477.384	Negative charged surface: 191.845	Volume: 368.75
Hydrophobic surface: 495.57	Hydrophilic surface: 173.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.