MMsINC Database Search


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MMsINC code: MMs00206387

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S=C(Nc1cc2nc(oc2cc1)-c1cccnc1)NC(=O)c1ccccc1C

InChI:

InChI=1/C21H16N4O2S/c1-13-5-2-3-7-16(13)19(26)25-21(28)23-15-8-9-18-17(11-15)24-20(27-18)14-6-4-10-22-12-14/h2-12H,1H3,(H2,23,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.002 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -7.34981	SlogP: 4.32502	Reactive groups: 0

Topological Properties
Globularity: 0.0109079	Sterimol/B1: 2.31531	Sterimol/B2: 2.56085	Sterimol/B3: 3.42123
Sterimol/B4: 7.81584	Sterimol/L: 21.3045

Surface and Volume Properties
Accessible surface: 643.02	Positive charged surface: 386.267	Negative charged surface: 256.753	Volume: 351.75
Hydrophobic surface: 493.61	Hydrophilic surface: 149.41

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.