MMsINC Database Search


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MMsINC code: MMs00967908

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1c(ccc1C)-c1nc2n(C=C(C=C2)C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H19N3O2S/c1-13-3-8-19-23-20(18-7-4-14(2)27-18)21(24(19)12-13)22-15-5-6-16-17(11-15)26-10-9-25-16/h3-8,11-12,22H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.286 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.14497	SlogP: 5.32242	Reactive groups: 0

Topological Properties
Globularity: 0.120872	Sterimol/B1: 2.16685	Sterimol/B2: 2.97487	Sterimol/B3: 4.75031
Sterimol/B4: 13.1583	Sterimol/L: 14.6203

Surface and Volume Properties
Accessible surface: 641.201	Positive charged surface: 401.369	Negative charged surface: 239.832	Volume: 352
Hydrophobic surface: 591.378	Hydrophilic surface: 49.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.