MMsINC Database Search


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MMsINC code: MMs02069179

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1c2c(ncc1C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H20N4O4S/c1-11-9-20-17-15(18(25)23(3)19(26)22(17)2)16(11)28-10-14(24)21-12-5-7-13(27-4)8-6-12/h5-9H,10H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3778 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -4.00772	SlogP: 2.77122	Reactive groups: 0

Topological Properties
Globularity: 0.0381321	Sterimol/B1: 2.32196	Sterimol/B2: 3.12454	Sterimol/B3: 3.8837
Sterimol/B4: 9.46397	Sterimol/L: 19.9138

Surface and Volume Properties
Accessible surface: 652.258	Positive charged surface: 483.902	Negative charged surface: 168.356	Volume: 359.5
Hydrophobic surface: 510.035	Hydrophilic surface: 142.223

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.