MMsINC Database Search


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MMsINC code: MMs00206322

Type: Neutral
Formula: C₂₁H₁₆N₄O₃S

SMILES:

S=C(Nc1ccc(cc1)-c1oc2cccnc2n1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H16N4O3S/c1-27-16-10-6-13(7-11-16)19(26)25-21(29)23-15-8-4-14(5-9-15)20-24-18-17(28-20)3-2-12-22-18/h2-12H,1H3,(H2,23,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.002 kcal/mol

Physical Properties
Molecular Weight: 404.45 g/mol	logS: -8.63589	SlogP: 4.0252	Reactive groups: 0

Topological Properties
Globularity: 0.00882914	Sterimol/B1: 2.48009	Sterimol/B2: 3.34445	Sterimol/B3: 3.6755
Sterimol/B4: 5.12702	Sterimol/L: 24.0325

Surface and Volume Properties
Accessible surface: 674.667	Positive charged surface: 404.822	Negative charged surface: 269.846	Volume: 363
Hydrophobic surface: 492.713	Hydrophilic surface: 181.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.