MMsINC Database Search


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MMsINC code: MMs01252350

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C19H20N4O4S/c1-22(2)28(26,27)14-10-8-13(9-11-14)19(25)23(3)12-17-20-16-7-5-4-6-15(16)18(24)21-17/h4-11H,12H2,1-3H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8564 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -3.93949	SlogP: 1.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0815979	Sterimol/B1: 3.38022	Sterimol/B2: 3.84015	Sterimol/B3: 3.96999
Sterimol/B4: 7.12744	Sterimol/L: 16.451

Surface and Volume Properties
Accessible surface: 631.989	Positive charged surface: 407.719	Negative charged surface: 224.27	Volume: 356.375
Hydrophobic surface: 465.338	Hydrophilic surface: 166.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.