MMsINC Database Search


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MMsINC code: MMs00232610

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1ccccc1C)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C21H19N5O2S/c1-15-5-2-3-7-18(15)23-19(27)14-29-21-25-24-20(16-8-10-22-11-9-16)26(21)13-17-6-4-12-28-17/h2-12H,13-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.243 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -6.60442	SlogP: 4.28702	Reactive groups: 0

Topological Properties
Globularity: 0.045543	Sterimol/B1: 2.25366	Sterimol/B2: 3.58162	Sterimol/B3: 5.52497
Sterimol/B4: 7.42616	Sterimol/L: 19.5073

Surface and Volume Properties
Accessible surface: 669.223	Positive charged surface: 392.625	Negative charged surface: 276.598	Volume: 375
Hydrophobic surface: 541.722	Hydrophilic surface: 127.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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.