MMsINC Database Search


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MMsINC code: MMs00938754

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H18N4O2S/c1-28-16-5-2-14(3-6-16)20-21(25-9-8-22-13-19(25)24-20)23-15-4-7-17-18(12-15)27-11-10-26-17/h2-9,12-13,23H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.664 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -5.60173	SlogP: 4.6475	Reactive groups: 0

Topological Properties
Globularity: 0.13147	Sterimol/B1: 2.40377	Sterimol/B2: 2.92443	Sterimol/B3: 4.67195
Sterimol/B4: 11.6925	Sterimol/L: 14.6114

Surface and Volume Properties
Accessible surface: 644.951	Positive charged surface: 423.483	Negative charged surface: 221.468	Volume: 360.5
Hydrophobic surface: 513.741	Hydrophilic surface: 131.21

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: 0

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Ions/Tautomers related molecules: no related molecules available.