MMsINC Database Search


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MMsINC code: MMs01712624

Type: Neutral
Formula: C₂₁H₁₄N₄O₃S

SMILES:

s1cc(nc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H14N4O3S/c26-18(10-25-19(27)13-6-1-2-7-14(13)20(25)28)24-21-23-17(11-29-21)15-9-22-16-8-4-3-5-12(15)16/h1-9,11,22H,10H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3537 kcal/mol

Physical Properties
Molecular Weight: 402.434 g/mol	logS: -6.08761	SlogP: 3.5261	Reactive groups: 0

Topological Properties
Globularity: 0.0277597	Sterimol/B1: 2.54757	Sterimol/B2: 3.99693	Sterimol/B3: 3.99821
Sterimol/B4: 7.09802	Sterimol/L: 20.4429

Surface and Volume Properties
Accessible surface: 651.207	Positive charged surface: 323.629	Negative charged surface: 316.221	Volume: 352.25
Hydrophobic surface: 454.91	Hydrophilic surface: 196.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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.